Molecule SMILES: CC1OC1(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.44751, 1.41526, 1.01827
Dipole moment mu (Debye): 3.819
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1204.5189
Zero-point vibrational energy (Hartree): 0.146137
Internal energy at 0 K (Hartree): -401.932966
Internal energy at 298.15 K (Hartree): -401.923967
Enthalpy at 298.15 K (Hartree): -401.923023
Free energy at 298.15 K (Hartree): -401.966821
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1791.3279794851
Atomization energy at 298.15 K (kcal/mol): -1801.679367949
Atomization enthalpy at 298.15 K (kcal/mol): -1811.755279962
Atomization free energy at 298.15 K (kcal/mol): -1669.69477247