Molecule SMILES: O=CC12CC(C1)C21CN1
Rotational constants A, B, C (GHz): 2.1835, 1.90692, 1.32591
Dipole moment mu (Debye): 2.5763
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1011.9603
Zero-point vibrational energy (Hartree): 0.147966
Internal energy at 0 K (Hartree): -401.871448
Internal energy at 298.15 K (Hartree): -401.863623
Enthalpy at 298.15 K (Hartree): -401.862679
Free energy at 298.15 K (Hartree): -401.90404
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1752.7248808231
Atomization energy at 298.15 K (kcal/mol): -1763.8129648531
Atomization enthalpy at 298.15 K (kcal/mol): -1773.888876866
Atomization free energy at 298.15 K (kcal/mol): -1630.2991299411