Molecule SMILES: N=C1CC2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.27002, 1.42637, 1.23387
Dipole moment mu (Debye): 3.173
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1024.1866
Zero-point vibrational energy (Hartree): 0.15086
Internal energy at 0 K (Hartree): -401.923951
Internal energy at 298.15 K (Hartree): -401.91731
Enthalpy at 298.15 K (Hartree): -401.916365
Free energy at 298.15 K (Hartree): -401.955263
Heat capacity at 298.15 K (cal/mol K): 27.287
Atomization energy at 0 K (kcal/mol): -1785.67098585
Atomization energy at 298.15 K (kcal/mol): -1797.502040536
Atomization enthalpy at 298.15 K (kcal/mol): -1807.57732504
Atomization free energy at 298.15 K (kcal/mol): -1662.442023448