Molecule SMILES: CC1C2N=CNC12C=O
Rotational constants A, B, C (GHz): 2.64512, 1.53862, 1.26179
Dipole moment mu (Debye): 1.4277
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1040.4554
Zero-point vibrational energy (Hartree): 0.136365
Internal energy at 0 K (Hartree): -418.020115
Internal energy at 298.15 K (Hartree): -418.011971
Enthalpy at 298.15 K (Hartree): -418.011027
Free energy at 298.15 K (Hartree): -418.052822
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1697.410589982
Atomization energy at 298.15 K (kcal/mol): -1707.4093183881
Atomization enthalpy at 298.15 K (kcal/mol): -1716.892234396
Atomization free energy at 298.15 K (kcal/mol): -1581.434376602