Molecule SMILES: COC1CC2(CO)NC12
Rotational constants A, B, C (GHz): 4.36835, 0.88149, 0.82089
Dipole moment mu (Debye): 1.4926
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1452.8509
Zero-point vibrational energy (Hartree): 0.1699
Internal energy at 0 K (Hartree): -440.216966
Internal energy at 298.15 K (Hartree): -440.207567
Enthalpy at 298.15 K (Hartree): -440.206623
Free energy at 298.15 K (Hartree): -440.251518
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1832.5220628081
Atomization energy at 298.15 K (kcal/mol): -1844.398925651
Atomization enthalpy at 298.15 K (kcal/mol): -1855.660829674
Atomization free energy at 298.15 K (kcal/mol): -1697.699244122