Molecule SMILES: CCC1(C)CN=C(C)O1
Rotational constants A, B, C (GHz): 2.6094, 1.22281, 1.06848
Dipole moment mu (Debye): 1.567
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1288.0311
Zero-point vibrational energy (Hartree): 0.192917
Internal energy at 0 K (Hartree): -404.393938
Internal energy at 298.15 K (Hartree): -404.383966
Enthalpy at 298.15 K (Hartree): -404.383022
Free energy at 298.15 K (Hartree): -404.429082
Heat capacity at 298.15 K (cal/mol K): 36.837
Atomization energy at 0 K (kcal/mol): -2079.906818405
Atomization energy at 298.15 K (kcal/mol): -2093.201851588
Atomization enthalpy at 298.15 K (kcal/mol): -2105.649747621
Atomization free energy at 298.15 K (kcal/mol): -1932.3405469471