Molecule SMILES: O=C1NCC(O1)C1CC1
Rotational constants A, B, C (GHz): 4.33593, 1.00015, 0.84926
Dipole moment mu (Debye): 4.9949
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1336.9042
Zero-point vibrational energy (Hartree): 0.149555
Internal energy at 0 K (Hartree): -439.126081
Internal energy at 298.15 K (Hartree): -439.118044
Enthalpy at 298.15 K (Hartree): -439.117099
Free energy at 298.15 K (Hartree): -439.159393
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1775.833527257
Atomization energy at 298.15 K (kcal/mol): -1786.7879518701
Atomization enthalpy at 298.15 K (kcal/mol): -1796.863236374
Atomization free energy at 298.15 K (kcal/mol): -1653.6035591831