Molecule SMILES: CC1N2CC1(C2)C1CO1
Rotational constants A, B, C (GHz): 2.71731, 1.41668, 1.16706
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1131.7226
Zero-point vibrational energy (Hartree): 0.171365
Internal energy at 0 K (Hartree): -403.04196
Internal energy at 298.15 K (Hartree): -403.033736
Enthalpy at 298.15 K (Hartree): -403.032792
Free energy at 298.15 K (Hartree): -403.07517
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1859.3800755171
Atomization energy at 298.15 K (kcal/mol): -1871.994888944
Atomization enthalpy at 298.15 K (kcal/mol): -1883.256792967
Atomization free energy at 298.15 K (kcal/mol): -1723.9711634251