Molecule SMILES: N=C1OCC2CC2C=C1
Rotational constants A, B, C (GHz): 3.02266, 1.54314, 1.20012
Dipole moment mu (Debye): 3.6542
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1054.0032
Zero-point vibrational energy (Hartree): 0.15044
Internal energy at 0 K (Hartree): -401.950402
Internal energy at 298.15 K (Hartree): -401.943018
Enthalpy at 298.15 K (Hartree): -401.942074
Free energy at 298.15 K (Hartree): -401.982276
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1802.269226409
Atomization energy at 298.15 K (kcal/mol): -1813.634041908
Atomization enthalpy at 298.15 K (kcal/mol): -1823.709953921
Atomization free energy at 298.15 K (kcal/mol): -1679.392924065