Molecule SMILES: CC1C2NC2C2CC1O2
Rotational constants A, B, C (GHz): 2.41533, 2.00628, 1.47127
Dipole moment mu (Debye): 1.489
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 970.5039
Zero-point vibrational energy (Hartree): 0.174033
Internal energy at 0 K (Hartree): -403.112704
Internal energy at 298.15 K (Hartree): -403.105482
Enthalpy at 298.15 K (Hartree): -403.104538
Free energy at 298.15 K (Hartree): -403.143912
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1903.772572213
Atomization energy at 298.15 K (kcal/mol): -1917.0161496581
Atomization enthalpy at 298.15 K (kcal/mol): -1928.278053681
Atomization free energy at 298.15 K (kcal/mol): -1767.107387103