Molecule SMILES: N=C1CC2=CCCC2O1
Rotational constants A, B, C (GHz): 4.03361, 1.29415, 1.05304
Dipole moment mu (Debye): 3.1397
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1137.4135
Zero-point vibrational energy (Hartree): 0.150443
Internal energy at 0 K (Hartree): -401.982715
Internal energy at 298.15 K (Hartree): -401.975498
Enthalpy at 298.15 K (Hartree): -401.974554
Free energy at 298.15 K (Hartree): -402.014514
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1822.545924726
Atomization energy at 298.15 K (kcal/mol): -1834.0155342281
Atomization enthalpy at 298.15 K (kcal/mol): -1844.091446241
Atomization free energy at 298.15 K (kcal/mol): -1699.6225592071