Molecule SMILES: CN=C1CC2CC2(C)O1
Rotational constants A, B, C (GHz): 3.1409, 1.25518, 1.03505
Dipole moment mu (Debye): 2.6447
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1236.9277
Zero-point vibrational energy (Hartree): 0.170264
Internal energy at 0 K (Hartree): -403.161422
Internal energy at 298.15 K (Hartree): -403.152415
Enthalpy at 298.15 K (Hartree): -403.151471
Free energy at 298.15 K (Hartree): -403.195449
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1934.3435556751
Atomization energy at 298.15 K (kcal/mol): -1946.4670295551
Atomization enthalpy at 298.15 K (kcal/mol): -1957.728933578
Atomization free energy at 298.15 K (kcal/mol): -1799.447318436