Molecule SMILES: CC1C2CC(=O)C2N1C
Rotational constants A, B, C (GHz): 2.24508, 1.70448, 1.34539
Dipole moment mu (Debye): 2.5286
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1059.6481
Zero-point vibrational energy (Hartree): 0.169913
Internal energy at 0 K (Hartree): -403.124206
Internal energy at 298.15 K (Hartree): -403.115397
Enthalpy at 298.15 K (Hartree): -403.114453
Free energy at 298.15 K (Hartree): -403.157619
Heat capacity at 298.15 K (cal/mol K): 33.43
Atomization energy at 0 K (kcal/mol): -1910.9901807311
Atomization energy at 298.15 K (kcal/mol): -1923.237901393
Atomization enthalpy at 298.15 K (kcal/mol): -1934.499805416
Atomization free energy at 298.15 K (kcal/mol): -1775.7086529661