Molecule SMILES: O=C1CNC2COC2C1
Rotational constants A, B, C (GHz): 3.46522, 1.34771, 1.05272
Dipole moment mu (Debye): 3.3513
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1115.7036
Zero-point vibrational energy (Hartree): 0.149463
Internal energy at 0 K (Hartree): -439.079858
Internal energy at 298.15 K (Hartree): -439.072286
Enthalpy at 298.15 K (Hartree): -439.071342
Free energy at 298.15 K (Hartree): -439.112417
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1746.82817875
Atomization energy at 298.15 K (kcal/mol): -1758.0743950481
Atomization enthalpy at 298.15 K (kcal/mol): -1768.150307061
Atomization free energy at 298.15 K (kcal/mol): -1624.125696399