Molecule SMILES: CC1C2CC(N2C)C1=O
Rotational constants A, B, C (GHz): 2.51914, 1.54031, 1.30421
Dipole moment mu (Debye): 3.3979
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1088.1668
Zero-point vibrational energy (Hartree): 0.171162
Internal energy at 0 K (Hartree): -403.132736
Internal energy at 298.15 K (Hartree): -403.12437
Enthalpy at 298.15 K (Hartree): -403.123426
Free energy at 298.15 K (Hartree): -403.165269
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1916.3428325011
Atomization energy at 298.15 K (kcal/mol): -1928.8685396501
Atomization enthalpy at 298.15 K (kcal/mol): -1940.130443673
Atomization free energy at 298.15 K (kcal/mol): -1780.5090968161