Molecule SMILES: CCC12CC1CC(=O)N2
Rotational constants A, B, C (GHz): 3.024, 1.2302, 0.99968
Dipole moment mu (Debye): 3.8495
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1246.8874
Zero-point vibrational energy (Hartree): 0.171857
Internal energy at 0 K (Hartree): -403.192209
Internal energy at 298.15 K (Hartree): -403.183639
Enthalpy at 298.15 K (Hartree): -403.182695
Free energy at 298.15 K (Hartree): -403.225444
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1953.6626752581
Atomization energy at 298.15 K (kcal/mol): -1966.0603705711
Atomization enthalpy at 298.15 K (kcal/mol): -1977.322274594
Atomization free energy at 298.15 K (kcal/mol): -1818.2694508911