Molecule SMILES: C1NC1C12OC3CC1C23
Rotational constants A, B, C (GHz): 4.35947, 1.28949, 1.17632
Dipole moment mu (Debye): 0.9873
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1081.6125
Zero-point vibrational energy (Hartree): 0.148882
Internal energy at 0 K (Hartree): -401.8465
Internal energy at 298.15 K (Hartree): -401.839328
Enthalpy at 298.15 K (Hartree): -401.838383
Free energy at 298.15 K (Hartree): -401.878471
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1737.069786291
Atomization energy at 298.15 K (kcal/mol): -1748.5676336981
Atomization enthalpy at 298.15 K (kcal/mol): -1758.642918202
Atomization free energy at 298.15 K (kcal/mol): -1614.25435232