Molecule SMILES: N=C1OCC2=C1CCC2
Rotational constants A, B, C (GHz): 3.07024, 1.5065, 1.03909
Dipole moment mu (Debye): 3.5782
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1133.4435
Zero-point vibrational energy (Hartree): 0.150759
Internal energy at 0 K (Hartree): -401.989484
Internal energy at 298.15 K (Hartree): -401.982027
Enthalpy at 298.15 K (Hartree): -401.981083
Free energy at 298.15 K (Hartree): -402.021592
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1826.793533147
Atomization energy at 298.15 K (kcal/mol): -1838.112540489
Atomization enthalpy at 298.15 K (kcal/mol): -1848.188452502
Atomization free energy at 298.15 K (kcal/mol): -1704.064067909