Molecule SMILES: CC1(CC1)c2cnoc2
Rotational constants A, B, C (GHz): 3.58085, 1.13691, 1.0496
Dipole moment mu (Debye): 3.2568
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1198.7475
Zero-point vibrational energy (Hartree): 0.147981
Internal energy at 0 K (Hartree): -401.932638
Internal energy at 298.15 K (Hartree): -401.924541
Enthalpy at 298.15 K (Hartree): -401.923596
Free energy at 298.15 K (Hartree): -401.966035
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1791.1221565331
Atomization energy at 298.15 K (kcal/mol): -1802.0395581151
Atomization enthalpy at 298.15 K (kcal/mol): -1812.114842619
Atomization free energy at 298.15 K (kcal/mol): -1669.201550396