Molecule SMILES: CC12COC1CC2C#N
Rotational constants A, B, C (GHz): 2.38225, 1.4593, 1.32118
Dipole moment mu (Debye): 4.2192
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1068.5075
Zero-point vibrational energy (Hartree): 0.147665
Internal energy at 0 K (Hartree): -401.933744
Internal energy at 298.15 K (Hartree): -401.925443
Enthalpy at 298.15 K (Hartree): -401.924499
Free energy at 298.15 K (Hartree): -401.966888
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1791.8161814871
Atomization energy at 298.15 K (kcal/mol): -1802.605571233
Atomization enthalpy at 298.15 K (kcal/mol): -1812.681483246
Atomization free energy at 298.15 K (kcal/mol): -1669.736815573