Molecule SMILES: N=C1OC(C=C1)C1CC1
Rotational constants A, B, C (GHz): 3.25225, 1.29073, 1.09257
Dipole moment mu (Debye): 4.0628
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1149.4451
Zero-point vibrational energy (Hartree): 0.149146
Internal energy at 0 K (Hartree): -401.955574
Internal energy at 298.15 K (Hartree): -401.947834
Enthalpy at 298.15 K (Hartree): -401.94689
Free energy at 298.15 K (Hartree): -401.988257
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1805.514702957
Atomization energy at 298.15 K (kcal/mol): -1816.656125252
Atomization enthalpy at 298.15 K (kcal/mol): -1826.732037265
Atomization free energy at 298.15 K (kcal/mol): -1683.146055394