Molecule SMILES: CCN=C1CCC(C)O1
Rotational constants A, B, C (GHz): 3.77439, 0.87946, 0.77446
Dipole moment mu (Debye): 2.9872
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1585.4292
Zero-point vibrational energy (Hartree): 0.193954
Internal energy at 0 K (Hartree): -404.384552
Internal energy at 298.15 K (Hartree): -404.37481
Enthalpy at 298.15 K (Hartree): -404.373866
Free energy at 298.15 K (Hartree): -404.420309
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -2074.017018931
Atomization energy at 298.15 K (kcal/mol): -2087.4563791841
Atomization enthalpy at 298.15 K (kcal/mol): -2099.904275217
Atomization free energy at 298.15 K (kcal/mol): -1926.83541049