Molecule SMILES: CC12C3C4C1C2(C=O)N34
Rotational constants A, B, C (GHz): 2.87797, 1.74658, 1.3368
Dipole moment mu (Debye): 2.8895
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 962.0567
Zero-point vibrational energy (Hartree): 0.122496
Internal energy at 0 K (Hartree): -400.640245
Internal energy at 298.15 K (Hartree): -400.632575
Enthalpy at 298.15 K (Hartree): -400.631631
Free energy at 298.15 K (Hartree): -400.672375
Heat capacity at 298.15 K (cal/mol K): 28.94
Atomization energy at 0 K (kcal/mol): -1607.9855374101
Atomization energy at 298.15 K (kcal/mol): -1617.3937798471
Atomization enthalpy at 298.15 K (kcal/mol): -1626.28369985
Atomization free energy at 298.15 K (kcal/mol): -1498.6408391421