Molecule SMILES: COC12CC1CC2C#N
Rotational constants A, B, C (GHz): 2.12509, 1.61348, 1.12434
Dipole moment mu (Debye): 3.2102
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1130.2206
Zero-point vibrational energy (Hartree): 0.147047
Internal energy at 0 K (Hartree): -401.922887
Internal energy at 298.15 K (Hartree): -401.91417
Enthalpy at 298.15 K (Hartree): -401.913225
Free energy at 298.15 K (Hartree): -401.95659
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1785.0033162741
Atomization energy at 298.15 K (kcal/mol): -1795.5316622761
Atomization enthalpy at 298.15 K (kcal/mol): -1805.60694678
Atomization free energy at 298.15 K (kcal/mol): -1663.2747278911