Molecule SMILES: [O-]C(=O)CC1[NH2+]C2CC12
Rotational constants A, B, C (GHz): 4.17131, 1.01217, 0.9227
Dipole moment mu (Debye): 6.1636
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1268.9585
Zero-point vibrational energy (Hartree): 0.149195
Internal energy at 0 K (Hartree): -439.075353
Internal energy at 298.15 K (Hartree): -439.067586
Enthalpy at 298.15 K (Hartree): -439.066642
Free energy at 298.15 K (Hartree): -439.10812
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1744.0012507051
Atomization energy at 298.15 K (kcal/mol): -1755.125102748
Atomization enthalpy at 298.15 K (kcal/mol): -1765.201014761
Atomization free energy at 298.15 K (kcal/mol): -1621.429290226