Molecule SMILES: CC1(CC1CO)OC=N
Rotational constants A, B, C (GHz): 2.91186, 0.87497, 0.80136
Dipole moment mu (Debye): 2.5885
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1505.1595
Zero-point vibrational energy (Hartree): 0.168505
Internal energy at 0 K (Hartree): -440.261744
Internal energy at 298.15 K (Hartree): -440.251615
Enthalpy at 298.15 K (Hartree): -440.250671
Free energy at 298.15 K (Hartree): -440.297208
Heat capacity at 298.15 K (cal/mol K): 36.587
Atomization energy at 0 K (kcal/mol): -1860.6206608101
Atomization energy at 298.15 K (kcal/mol): -1872.0394420831
Atomization enthalpy at 298.15 K (kcal/mol): -1883.3013461061
Atomization free energy at 298.15 K (kcal/mol): -1726.3701303321