Molecule SMILES: CN1C2CCC12C1CO1
Rotational constants A, B, C (GHz): 3.0175, 1.26684, 1.09995
Dipole moment mu (Debye): 2.0949
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1188.6184
Zero-point vibrational energy (Hartree): 0.170487
Internal energy at 0 K (Hartree): -403.074518
Internal energy at 298.15 K (Hartree): -403.065975
Enthalpy at 298.15 K (Hartree): -403.065031
Free energy at 298.15 K (Hartree): -403.10799
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1879.8105135391
Atomization energy at 298.15 K (kcal/mol): -1892.225151595
Atomization enthalpy at 298.15 K (kcal/mol): -1903.487055618
Atomization free energy at 298.15 K (kcal/mol): -1744.566008805