Molecule SMILES: N=C1CC2(CCC=C2)O1
Rotational constants A, B, C (GHz): 4.69395, 1.08209, 1.03036
Dipole moment mu (Debye): 3.3705
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1200.3327
Zero-point vibrational energy (Hartree): 0.148885
Internal energy at 0 K (Hartree): -401.968189
Internal energy at 298.15 K (Hartree): -401.960491
Enthalpy at 298.15 K (Hartree): -401.959546
Free energy at 298.15 K (Hartree): -402.00103
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1813.430728992
Atomization energy at 298.15 K (kcal/mol): -1824.5985066651
Atomization enthalpy at 298.15 K (kcal/mol): -1834.673791169
Atomization free energy at 298.15 K (kcal/mol): -1691.1612278511