Molecule SMILES: N=C1CC2C=CCC2O1
Rotational constants A, B, C (GHz): 3.28894, 1.46249, 1.25215
Dipole moment mu (Debye): 3.2801
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1041.8487
Zero-point vibrational energy (Hartree): 0.150739
Internal energy at 0 K (Hartree): -401.989568
Internal energy at 298.15 K (Hartree): -401.982468
Enthalpy at 298.15 K (Hartree): -401.981524
Free energy at 298.15 K (Hartree): -402.021404
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1826.8462439031
Atomization energy at 298.15 K (kcal/mol): -1838.389271958
Atomization enthalpy at 298.15 K (kcal/mol): -1848.465183971
Atomization free energy at 298.15 K (kcal/mol): -1703.9460962171