Molecule SMILES: O=C1NC2CCC2CO1
Rotational constants A, B, C (GHz): 2.91385, 1.56202, 1.26939
Dipole moment mu (Debye): 5.0143
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1026.0659
Zero-point vibrational energy (Hartree): 0.15094
Internal energy at 0 K (Hartree): -439.126291
Internal energy at 298.15 K (Hartree): -439.118907
Enthalpy at 298.15 K (Hartree): -439.117963
Free energy at 298.15 K (Hartree): -439.158622
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1775.965304147
Atomization energy at 298.15 K (kcal/mol): -1787.329492137
Atomization enthalpy at 298.15 K (kcal/mol): -1797.40540415
Atomization free energy at 298.15 K (kcal/mol): -1653.119749744