Molecule SMILES: CC1N2CC=CC12CO
Rotational constants A, B, C (GHz): 2.55941, 1.47979, 1.22954
Dipole moment mu (Debye): 2.2094
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1114.225
Zero-point vibrational energy (Hartree): 0.171138
Internal energy at 0 K (Hartree): -403.126286
Internal energy at 298.15 K (Hartree): -403.117597
Enthalpy at 298.15 K (Hartree): -403.116653
Free energy at 298.15 K (Hartree): -403.159587
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1912.295399451
Atomization energy at 298.15 K (kcal/mol): -1924.618421193
Atomization enthalpy at 298.15 K (kcal/mol): -1935.880325216
Atomization free energy at 298.15 K (kcal/mol): -1776.943590678