Molecule SMILES: CNC1(COC1C)C=O
Rotational constants A, B, C (GHz): 1.93848, 1.52216, 1.15211
Dipole moment mu (Debye): 3.2472
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1187.7857
Zero-point vibrational energy (Hartree): 0.168572
Internal energy at 0 K (Hartree): -440.260322
Internal energy at 298.15 K (Hartree): -440.250366
Enthalpy at 298.15 K (Hartree): -440.249421
Free energy at 298.15 K (Hartree): -440.295701
Heat capacity at 298.15 K (cal/mol K): 35.494
Atomization energy at 0 K (kcal/mol): -1859.728343012
Atomization energy at 298.15 K (kcal/mol): -1871.255683342
Atomization enthalpy at 298.15 K (kcal/mol): -1882.516959856
Atomization free energy at 298.15 K (kcal/mol): -1725.424474269