Molecule SMILES: CC1C2CNC2=CC1=O
Rotational constants A, B, C (GHz): 3.0221, 1.50595, 1.13053
Dipole moment mu (Debye): 4.7859
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1080.618
Zero-point vibrational energy (Hartree): 0.149546
Internal energy at 0 K (Hartree): -401.953635
Internal energy at 298.15 K (Hartree): -401.945906
Enthalpy at 298.15 K (Hartree): -401.944961
Free energy at 298.15 K (Hartree): -401.985805
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1804.2979630061
Atomization energy at 298.15 K (kcal/mol): -1815.4462879
Atomization enthalpy at 298.15 K (kcal/mol): -1825.521572404
Atomization free energy at 298.15 K (kcal/mol): -1681.6074033261