Molecule SMILES: CC1C2C(N2C)C1=O
Rotational constants A, B, C (GHz): 3.19334, 1.89212, 1.52366
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 898.1506
Zero-point vibrational energy (Hartree): 0.14096
Internal energy at 0 K (Hartree): -363.831179
Internal energy at 298.15 K (Hartree): -363.823219
Enthalpy at 298.15 K (Hartree): -363.822275
Free energy at 298.15 K (Hartree): -363.86338
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1631.30377185
Atomization energy at 298.15 K (kcal/mol): -1641.417961912
Atomization enthalpy at 298.15 K (kcal/mol): -1650.901505429
Atomization free energy at 298.15 K (kcal/mol): -1517.7597833541