Molecule SMILES: COC1CNC1C=O
Rotational constants A, B, C (GHz): 2.82671, 1.70738, 1.16793
Dipole moment mu (Debye): 3.9124
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1031.4735
Zero-point vibrational energy (Hartree): 0.140729
Internal energy at 0 K (Hartree): -400.962681
Internal energy at 298.15 K (Hartree): -400.954175
Enthalpy at 298.15 K (Hartree): -400.953231
Free energy at 298.15 K (Hartree): -400.99648
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -1577.146607605
Atomization energy at 298.15 K (kcal/mol): -1586.917550244
Atomization enthalpy at 298.15 K (kcal/mol): -1596.401093761
Atomization free energy at 298.15 K (kcal/mol): -1464.3493548191