Molecule SMILES: CC1C2CC(=O)C1N2C
Rotational constants A, B, C (GHz): 2.26789, 1.7744, 1.32554
Dipole moment mu (Debye): 2.4241
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1058.9909
Zero-point vibrational energy (Hartree): 0.171175
Internal energy at 0 K (Hartree): -403.139075
Internal energy at 298.15 K (Hartree): -403.130694
Enthalpy at 298.15 K (Hartree): -403.12975
Free energy at 298.15 K (Hartree): -403.171677
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1920.3206120521
Atomization energy at 298.15 K (kcal/mol): -1932.8369065661
Atomization enthalpy at 298.15 K (kcal/mol): -1944.098810589
Atomization free energy at 298.15 K (kcal/mol): -1784.530174488