Molecule SMILES: CC1CC2(CN2)C11CO1
Rotational constants A, B, C (GHz): 2.44247, 1.55647, 1.13972
Dipole moment mu (Debye): 2.5473
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1144.1242
Zero-point vibrational energy (Hartree): 0.170342
Internal energy at 0 K (Hartree): -403.091159
Internal energy at 298.15 K (Hartree): -403.082507
Enthalpy at 298.15 K (Hartree): -403.081563
Free energy at 298.15 K (Hartree): -403.124359
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1890.252890808
Atomization energy at 298.15 K (kcal/mol): -1902.5991303831
Atomization enthalpy at 298.15 K (kcal/mol): -1913.861034406
Atomization free energy at 298.15 K (kcal/mol): -1754.8377036261