Molecule SMILES: N=C1CC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.67287, 1.3787, 1.15958
Dipole moment mu (Debye): 3.4648
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1075.6784
Zero-point vibrational energy (Hartree): 0.150857
Internal energy at 0 K (Hartree): -401.98786
Internal energy at 298.15 K (Hartree): -401.980734
Enthalpy at 298.15 K (Hartree): -401.97979
Free energy at 298.15 K (Hartree): -402.019799
Heat capacity at 298.15 K (cal/mol K): 28.194
Atomization energy at 0 K (kcal/mol): -1825.7744585311
Atomization energy at 298.15 K (kcal/mol): -1837.301171352
Atomization enthalpy at 298.15 K (kcal/mol): -1847.377083365
Atomization free energy at 298.15 K (kcal/mol): -1702.938944272