Molecule SMILES: COC1CC(O)C2NC12
Rotational constants A, B, C (GHz): 3.1082, 1.17785, 0.96871
Dipole moment mu (Debye): 1.8656
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1262.353
Zero-point vibrational energy (Hartree): 0.1718
Internal energy at 0 K (Hartree): -440.253544
Internal energy at 298.15 K (Hartree): -440.244844
Enthalpy at 298.15 K (Hartree): -440.243899
Free energy at 298.15 K (Hartree): -440.287128
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -1855.4750870101
Atomization energy at 298.15 K (kcal/mol): -1867.790578644
Atomization enthalpy at 298.15 K (kcal/mol): -1879.051855158
Atomization free energy at 298.15 K (kcal/mol): -1720.044839612