Molecule SMILES: CC1CN2C(CC12)C=O
Rotational constants A, B, C (GHz): 4.22037, 1.03057, 0.93077
Dipole moment mu (Debye): 3.2627
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1301.3356
Zero-point vibrational energy (Hartree): 0.17061
Internal energy at 0 K (Hartree): -403.113423
Internal energy at 298.15 K (Hartree): -403.104827
Enthalpy at 298.15 K (Hartree): -403.103883
Free energy at 298.15 K (Hartree): -403.147377
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1904.223751184
Atomization energy at 298.15 K (kcal/mol): -1916.6051312631
Atomization enthalpy at 298.15 K (kcal/mol): -1927.867035286
Atomization free energy at 298.15 K (kcal/mol): -1769.281705788