Molecule SMILES: CC1=CCN2CC12CO
Rotational constants A, B, C (GHz): 2.45052, 1.5861, 1.12229
Dipole moment mu (Debye): 1.6426
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1137.1349
Zero-point vibrational energy (Hartree): 0.170854
Internal energy at 0 K (Hartree): -403.129997
Internal energy at 298.15 K (Hartree): -403.121125
Enthalpy at 298.15 K (Hartree): -403.120181
Free energy at 298.15 K (Hartree): -403.163299
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -1914.62408535
Atomization energy at 298.15 K (kcal/mol): -1926.8322729451
Atomization enthalpy at 298.15 K (kcal/mol): -1938.094176968
Atomization free energy at 298.15 K (kcal/mol): -1779.272904086