Molecule SMILES: CC1N2C(=O)CCC12C
Rotational constants A, B, C (GHz): 2.30012, 1.61088, 1.32654
Dipole moment mu (Debye): 3.943
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1084.0377
Zero-point vibrational energy (Hartree): 0.170516
Internal energy at 0 K (Hartree): -403.173169
Internal energy at 298.15 K (Hartree): -403.1643
Enthalpy at 298.15 K (Hartree): -403.163356
Free energy at 298.15 K (Hartree): -403.206564
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1941.714903898
Atomization energy at 298.15 K (kcal/mol): -1953.9249740201
Atomization enthalpy at 298.15 K (kcal/mol): -1965.186878043
Atomization free energy at 298.15 K (kcal/mol): -1806.422080971