Molecule SMILES: OCCC1CC1CC#N
Rotational constants A, B, C (GHz): 4.41516, 0.61849, 0.58133
Dipole moment mu (Debye): 4.7769
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1879.8166
Zero-point vibrational energy (Hartree): 0.170094
Internal energy at 0 K (Hartree): -403.145244
Internal energy at 298.15 K (Hartree): -403.13521
Enthalpy at 298.15 K (Hartree): -403.134266
Free energy at 298.15 K (Hartree): -403.181475
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -1924.1917150731
Atomization energy at 298.15 K (kcal/mol): -1935.6707372101
Atomization enthalpy at 298.15 K (kcal/mol): -1946.932641233
Atomization free energy at 298.15 K (kcal/mol): -1790.6785076701