Molecule SMILES: CC12C3C(CN13)C2(C)O
Rotational constants A, B, C (GHz): 2.23321, 1.9422, 1.52622
Dipole moment mu (Debye): 2.8996
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 991.2011
Zero-point vibrational energy (Hartree): 0.169814
Internal energy at 0 K (Hartree): -403.091107
Internal energy at 298.15 K (Hartree): -403.082537
Enthalpy at 298.15 K (Hartree): -403.081593
Free energy at 298.15 K (Hartree): -403.12337
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -1890.2202603401
Atomization energy at 298.15 K (kcal/mol): -1902.6179556531
Atomization enthalpy at 298.15 K (kcal/mol): -1913.879859676
Atomization free energy at 298.15 K (kcal/mol): -1754.2170972251