Molecule SMILES: C1CC1(CO)OCC#N
Rotational constants A, B, C (GHz): 2.2503, 1.30308, 1.04082
Dipole moment mu (Debye): 3.1778
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1206.3495
Zero-point vibrational energy (Hartree): 0.145774
Internal energy at 0 K (Hartree): -439.05992
Internal energy at 298.15 K (Hartree): -439.050438
Enthalpy at 298.15 K (Hartree): -439.049493
Free energy at 298.15 K (Hartree): -439.094942
Heat capacity at 298.15 K (cal/mol K): 34.203
Atomization energy at 0 K (kcal/mol): -1734.3169043081
Atomization energy at 298.15 K (kcal/mol): -1744.364578416
Atomization enthalpy at 298.15 K (kcal/mol): -1754.43986292
Atomization free energy at 298.15 K (kcal/mol): -1613.159976624