Molecule SMILES: O=C1C2NC2CC11CO1
Rotational constants A, B, C (GHz): 2.79426, 1.71289, 1.27774
Dipole moment mu (Debye): 4.1359
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 981.0774
Zero-point vibrational energy (Hartree): 0.125067
Internal energy at 0 K (Hartree): -437.858468
Internal energy at 298.15 K (Hartree): -437.851208
Enthalpy at 298.15 K (Hartree): -437.850264
Free energy at 298.15 K (Hartree): -437.890339
Heat capacity at 298.15 K (cal/mol K): 28.112
Atomization energy at 0 K (kcal/mol): -1608.2465811541
Atomization energy at 298.15 K (kcal/mol): -1617.9114747721
Atomization enthalpy at 298.15 K (kcal/mol): -1626.801394775
Atomization free energy at 298.15 K (kcal/mol): -1498.483334383