Molecule SMILES: CC1C2NC2C(=O)C1O
Rotational constants A, B, C (GHz): 2.49796, 1.63487, 1.30162
Dipole moment mu (Debye): 4.6003
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1030.385
Zero-point vibrational energy (Hartree): 0.148622
Internal energy at 0 K (Hartree): -439.083725
Internal energy at 298.15 K (Hartree): -439.075656
Enthalpy at 298.15 K (Hartree): -439.074712
Free energy at 298.15 K (Hartree): -439.116088
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1749.2547560531
Atomization energy at 298.15 K (kcal/mol): -1760.189100378
Atomization enthalpy at 298.15 K (kcal/mol): -1770.265012391
Atomization free energy at 298.15 K (kcal/mol): -1626.429281938