Molecule SMILES: CC1C2NC2C(O)C1O
Rotational constants A, B, C (GHz): 2.55855, 1.61673, 1.27757
Dipole moment mu (Debye): 3.3605
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1058.3512
Zero-point vibrational energy (Hartree): 0.17298
Internal energy at 0 K (Hartree): -440.274133
Internal energy at 298.15 K (Hartree): -440.265988
Enthalpy at 298.15 K (Hartree): -440.265044
Free energy at 298.15 K (Hartree): -440.306306
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1868.3948698111
Atomization energy at 298.15 K (kcal/mol): -1881.05862894
Atomization enthalpy at 298.15 K (kcal/mol): -1892.320532963
Atomization free energy at 298.15 K (kcal/mol): -1732.079207214