Molecule SMILES: CC1CN2CC12CO
Rotational constants A, B, C (GHz): 3.62147, 1.60554, 1.37744
Dipole moment mu (Debye): 2.5381
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 975.8272
Zero-point vibrational energy (Hartree): 0.165998
Internal energy at 0 K (Hartree): -365.016525
Internal energy at 298.15 K (Hartree): -365.008537
Enthalpy at 298.15 K (Hartree): -365.007593
Free energy at 298.15 K (Hartree): -365.048611
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1747.26743505
Atomization energy at 298.15 K (kcal/mol): -1759.141160348
Atomization enthalpy at 298.15 K (kcal/mol): -1769.810695875
Atomization free energy at 298.15 K (kcal/mol): -1620.280321247