Molecule SMILES: OC1CC2(CC3CN23)C1
Rotational constants A, B, C (GHz): 3.27607, 1.38364, 1.22193
Dipole moment mu (Debye): 3.0024
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1086.5814
Zero-point vibrational energy (Hartree): 0.171804
Internal energy at 0 K (Hartree): -403.087437
Internal energy at 298.15 K (Hartree): -403.079691
Enthalpy at 298.15 K (Hartree): -403.078747
Free energy at 298.15 K (Hartree): -403.11937
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1887.9173023101
Atomization energy at 298.15 K (kcal/mol): -1900.8320650391
Atomization enthalpy at 298.15 K (kcal/mol): -1912.093969062
Atomization free energy at 298.15 K (kcal/mol): -1751.7070612251