Molecule SMILES: CC1C2C(O)C1N2C=O
Rotational constants A, B, C (GHz): 3.30956, 1.19494, 1.02328
Dipole moment mu (Debye): 2.9399
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1193.5399
Zero-point vibrational energy (Hartree): 0.146595
Internal energy at 0 K (Hartree): -439.027022
Internal energy at 298.15 K (Hartree): -439.018473
Enthalpy at 298.15 K (Hartree): -439.017529
Free energy at 298.15 K (Hartree): -439.060029
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1713.6731132261
Atomization energy at 298.15 K (kcal/mol): -1724.306253231
Atomization enthalpy at 298.15 K (kcal/mol): -1734.3821652441
Atomization free energy at 298.15 K (kcal/mol): -1591.251754907