Molecule SMILES: CC12NC1C1C(O)C21O
Rotational constants A, B, C (GHz): 2.31194, 1.77616, 1.32758
Dipole moment mu (Debye): 2.8502
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1019.0821
Zero-point vibrational energy (Hartree): 0.146177
Internal energy at 0 K (Hartree): -438.992497
Internal energy at 298.15 K (Hartree): -438.984147
Enthalpy at 298.15 K (Hartree): -438.983202
Free energy at 298.15 K (Hartree): -439.024736
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1692.0083650011
Atomization energy at 298.15 K (kcal/mol): -1702.7663792971
Atomization enthalpy at 298.15 K (kcal/mol): -1712.841663801
Atomization free energy at 298.15 K (kcal/mol): -1569.1050797701