Molecule SMILES: CC1CC2(C1)OC2C#N
Rotational constants A, B, C (GHz): 2.87847, 1.16467, 0.97115
Dipole moment mu (Debye): 4.1707
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1252.7701
Zero-point vibrational energy (Hartree): 0.146444
Internal energy at 0 K (Hartree): -401.933798
Internal energy at 298.15 K (Hartree): -401.925135
Enthalpy at 298.15 K (Hartree): -401.924191
Free energy at 298.15 K (Hartree): -401.967637
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1791.8500669731
Atomization energy at 298.15 K (kcal/mol): -1802.4122984611
Atomization enthalpy at 298.15 K (kcal/mol): -1812.488210474
Atomization free energy at 298.15 K (kcal/mol): -1670.2068198141