Molecule SMILES: CC12CCC(=O)C1(C)N2
Rotational constants A, B, C (GHz): 2.38727, 1.70669, 1.19824
Dipole moment mu (Debye): 3.4115
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1098.7233
Zero-point vibrational energy (Hartree): 0.170411
Internal energy at 0 K (Hartree): -403.172933
Internal energy at 298.15 K (Hartree): -403.163967
Enthalpy at 298.15 K (Hartree): -403.163023
Free energy at 298.15 K (Hartree): -403.206145
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1941.5668117741
Atomization energy at 298.15 K (kcal/mol): -1953.7160135231
Atomization enthalpy at 298.15 K (kcal/mol): -1964.977917546
Atomization free energy at 298.15 K (kcal/mol): -1806.1591547001