Molecule SMILES: CC1CCCN=COC1
Rotational constants A, B, C (GHz): 2.47597, 1.44973, 1.02996
Dipole moment mu (Debye): 2.3011
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1226.9711
Zero-point vibrational energy (Hartree): 0.196
Internal energy at 0 K (Hartree): -404.355152
Internal energy at 298.15 K (Hartree): -404.346399
Enthalpy at 298.15 K (Hartree): -404.345454
Free energy at 298.15 K (Hartree): -404.38823
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -2055.568254331
Atomization energy at 298.15 K (kcal/mol): -2069.6282209851
Atomization enthalpy at 298.15 K (kcal/mol): -2082.075489509
Atomization free energy at 298.15 K (kcal/mol): -1906.7055492791