Molecule SMILES: N=C1CCC(=O)CCO1
Rotational constants A, B, C (GHz): 3.18332, 1.24483, 0.95421
Dipole moment mu (Debye): 1.6638
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1200.8698
Zero-point vibrational energy (Hartree): 0.148594
Internal energy at 0 K (Hartree): -439.116179
Internal energy at 298.15 K (Hartree): -439.107898
Enthalpy at 298.15 K (Hartree): -439.106954
Free energy at 298.15 K (Hartree): -439.149773
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1769.619933139
Atomization energy at 298.15 K (kcal/mol): -1780.421245556
Atomization enthalpy at 298.15 K (kcal/mol): -1790.497157569
Atomization free energy at 298.15 K (kcal/mol): -1647.566922603