Molecule SMILES: CC1CCN=CO1
Rotational constants A, B, C (GHz): 4.99093, 2.46802, 1.76713
Dipole moment mu (Debye): 2.3425
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 725.1763
Zero-point vibrational energy (Hartree): 0.138646
Internal energy at 0 K (Hartree): -325.800095
Internal energy at 298.15 K (Hartree): -325.793566
Enthalpy at 298.15 K (Hartree): -325.792622
Free energy at 298.15 K (Hartree): -325.830351
Heat capacity at 298.15 K (cal/mol K): 24.515
Atomization energy at 0 K (kcal/mol): -1515.646333042
Atomization energy at 298.15 K (kcal/mol): -1525.76930823
Atomization enthalpy at 298.15 K (kcal/mol): -1534.660483251
Atomization free energy at 298.15 K (kcal/mol): -1410.0089579461