Molecule SMILES: C1CC1(CCCC#N)O
Rotational constants A, B, C (GHz): 4.471, 0.62475, 0.6082
Dipole moment mu (Debye): 3.386
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1839.1552
Zero-point vibrational energy (Hartree): 0.169501
Internal energy at 0 K (Hartree): -403.152508
Internal energy at 298.15 K (Hartree): -403.142626
Enthalpy at 298.15 K (Hartree): -403.141682
Free energy at 298.15 K (Hartree): -403.188182
Heat capacity at 298.15 K (cal/mol K): 35.938
Atomization energy at 0 K (kcal/mol): -1928.7499404491
Atomization energy at 298.15 K (kcal/mol): -1940.3243439541
Atomization enthalpy at 298.15 K (kcal/mol): -1951.586247977
Atomization free energy at 298.15 K (kcal/mol): -1794.8872105331