Molecule SMILES: C1CC2(COC=N2)C=C1
Rotational constants A, B, C (GHz): 3.95456, 1.23576, 1.22594
Dipole moment mu (Debye): 1.5736
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1082.3794
Zero-point vibrational energy (Hartree): 0.150241
Internal energy at 0 K (Hartree): -401.975141
Internal energy at 298.15 K (Hartree): -401.967769
Enthalpy at 298.15 K (Hartree): -401.966825
Free energy at 298.15 K (Hartree): -402.00754
Heat capacity at 298.15 K (cal/mol K): 28.424
Atomization energy at 0 K (kcal/mol): -1817.7931715601
Atomization energy at 298.15 K (kcal/mol): -1829.165517167
Atomization enthalpy at 298.15 K (kcal/mol): -1839.24142918
Atomization free energy at 298.15 K (kcal/mol): -1695.246311441