Molecule SMILES: N=C1CC2(CC=CC2)O1
Rotational constants A, B, C (GHz): 4.41325, 1.12016, 1.08038
Dipole moment mu (Debye): 2.9708
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1164.886
Zero-point vibrational energy (Hartree): 0.148626
Internal energy at 0 K (Hartree): -401.966842
Internal energy at 298.15 K (Hartree): -401.95925
Enthalpy at 298.15 K (Hartree): -401.958306
Free energy at 298.15 K (Hartree): -401.999219
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1812.585474369
Atomization energy at 298.15 K (kcal/mol): -1823.8197679961
Atomization enthalpy at 298.15 K (kcal/mol): -1833.895680009
Atomization free energy at 298.15 K (kcal/mol): -1690.024809052