Molecule SMILES: CC1C2C3N2C(=O)C13O
Rotational constants A, B, C (GHz): 2.17792, 1.89221, 1.64427
Dipole moment mu (Debye): 2.9937
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 924.0329
Zero-point vibrational energy (Hartree): 0.123285
Internal energy at 0 K (Hartree): -437.844582
Internal energy at 298.15 K (Hartree): -437.836784
Enthalpy at 298.15 K (Hartree): -437.83584
Free energy at 298.15 K (Hartree): -437.876585
Heat capacity at 298.15 K (cal/mol K): 30.024
Atomization energy at 0 K (kcal/mol): -1599.53299118
Atomization energy at 298.15 K (kcal/mol): -1608.8602849561
Atomization enthalpy at 298.15 K (kcal/mol): -1617.7502049591
Atomization free energy at 298.15 K (kcal/mol): -1489.852575597