Molecule SMILES: N=C1OCC=C1C1CC1
Rotational constants A, B, C (GHz): 3.33135, 1.3147, 1.02445
Dipole moment mu (Debye): 2.712
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1173.6093
Zero-point vibrational energy (Hartree): 0.149463
Internal energy at 0 K (Hartree): -401.964604
Internal energy at 298.15 K (Hartree): -401.956846
Enthalpy at 298.15 K (Hartree): -401.955902
Free energy at 298.15 K (Hartree): -401.997078
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1811.181109227
Atomization energy at 298.15 K (kcal/mol): -1822.31123636
Atomization enthalpy at 298.15 K (kcal/mol): -1832.387148373
Atomization free energy at 298.15 K (kcal/mol): -1688.681312283