Molecule SMILES: CC12C3C(CN13)C21CO1
Rotational constants A, B, C (GHz): 2.55714, 1.96199, 1.41649
Dipole moment mu (Debye): 2.3951
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 962.0981
Zero-point vibrational energy (Hartree): 0.147581
Internal energy at 0 K (Hartree): -401.860542
Internal energy at 298.15 K (Hartree): -401.85305
Enthalpy at 298.15 K (Hartree): -401.852106
Free energy at 298.15 K (Hartree): -401.89213
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1745.881267669
Atomization energy at 298.15 K (kcal/mol): -1757.1783121961
Atomization enthalpy at 298.15 K (kcal/mol): -1767.254224209
Atomization free energy at 298.15 K (kcal/mol): -1622.8254977511