Molecule SMILES: COC1(CO)CC2NC12
Rotational constants A, B, C (GHz): 2.39052, 1.53171, 1.13897
Dipole moment mu (Debye): 2.7089
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1133.9059
Zero-point vibrational energy (Hartree): 0.170104
Internal energy at 0 K (Hartree): -440.217054
Internal energy at 298.15 K (Hartree): -440.20794
Enthalpy at 298.15 K (Hartree): -440.206996
Free energy at 298.15 K (Hartree): -440.25092
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -1832.5772836001
Atomization energy at 298.15 K (kcal/mol): -1844.6329865081
Atomization enthalpy at 298.15 K (kcal/mol): -1855.894890531
Atomization free energy at 298.15 K (kcal/mol): -1697.32399374