Molecule SMILES: CC1COC11CC1C#N
Rotational constants A, B, C (GHz): 2.58161, 1.27935, 1.1041
Dipole moment mu (Debye): 3.4759
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1172.6551
Zero-point vibrational energy (Hartree): 0.146791
Internal energy at 0 K (Hartree): -401.934177
Internal energy at 298.15 K (Hartree): -401.925417
Enthalpy at 298.15 K (Hartree): -401.924472
Free energy at 298.15 K (Hartree): -401.968141
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1792.087892884
Atomization energy at 298.15 K (kcal/mol): -1802.589255999
Atomization enthalpy at 298.15 K (kcal/mol): -1812.664540503
Atomization free energy at 298.15 K (kcal/mol): -1670.52308435