Molecule SMILES: CN=C1CC2(O1)CC2
Rotational constants A, B, C (GHz): 6.03464, 1.24476, 1.14247
Dipole moment mu (Debye): 2.1516
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1085.1608
Zero-point vibrational energy (Hartree): 0.141144
Internal energy at 0 K (Hartree): -363.842109
Internal energy at 298.15 K (Hartree): -363.834149
Enthalpy at 298.15 K (Hartree): -363.833205
Free energy at 298.15 K (Hartree): -363.874747
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1638.16244522
Atomization energy at 298.15 K (kcal/mol): -1648.2766352821
Atomization enthalpy at 298.15 K (kcal/mol): -1657.760178799
Atomization free energy at 298.15 K (kcal/mol): -1524.892678157