Molecule SMILES: CN=C1CCCC(C)O1
Rotational constants A, B, C (GHz): 2.35128, 1.35679, 0.91213
Dipole moment mu (Debye): 2.7021
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1347.5397
Zero-point vibrational energy (Hartree): 0.194435
Internal energy at 0 K (Hartree): -404.379903
Internal energy at 298.15 K (Hartree): -404.370394
Enthalpy at 298.15 K (Hartree): -404.36945
Free energy at 298.15 K (Hartree): -404.414478
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -2071.0997295901
Atomization energy at 298.15 K (kcal/mol): -2084.68529944
Atomization enthalpy at 298.15 K (kcal/mol): -2097.133195473
Atomization free energy at 298.15 K (kcal/mol): -1923.176405511