Molecule SMILES: O=CNC1C2CC1O2
Rotational constants A, B, C (GHz): 5.66487, 1.27016, 1.16869
Dipole moment mu (Debye): 4.3247
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1005.4186
Zero-point vibrational energy (Hartree): 0.119012
Internal energy at 0 K (Hartree): -399.74401
Internal energy at 298.15 K (Hartree): -399.737006
Enthalpy at 298.15 K (Hartree): -399.736062
Free energy at 298.15 K (Hartree): -399.77656
Heat capacity at 298.15 K (cal/mol K): 25.737
Atomization energy at 0 K (kcal/mol): -1440.27120698
Atomization energy at 298.15 K (kcal/mol): -1449.2075626491
Atomization enthalpy at 298.15 K (kcal/mol): -1457.505114156
Atomization free energy at 298.15 K (kcal/mol): -1340.0611572251