Molecule SMILES: N=C1CC2(O1)C1CC2C1
Rotational constants A, B, C (GHz): 4.60937, 1.22451, 1.1008
Dipole moment mu (Debye): 2.911
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1120.0699
Zero-point vibrational energy (Hartree): 0.149155
Internal energy at 0 K (Hartree): -401.901619
Internal energy at 298.15 K (Hartree): -401.894564
Enthalpy at 298.15 K (Hartree): -401.89362
Free energy at 298.15 K (Hartree): -401.933091
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1771.657454862
Atomization energy at 298.15 K (kcal/mol): -1783.228720822
Atomization enthalpy at 298.15 K (kcal/mol): -1793.304632835
Atomization free energy at 298.15 K (kcal/mol): -1648.5288939