Molecule SMILES: N=C1OC2(CC2)CC=C1
Rotational constants A, B, C (GHz): 2.78627, 1.59275, 1.16401
Dipole moment mu (Debye): 3.945
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1078.9313
Zero-point vibrational energy (Hartree): 0.148956
Internal energy at 0 K (Hartree): -401.954821
Internal energy at 298.15 K (Hartree): -401.94722
Enthalpy at 298.15 K (Hartree): -401.946276
Free energy at 298.15 K (Hartree): -401.986883
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1805.04218868
Atomization energy at 298.15 K (kcal/mol): -1816.270834726
Atomization enthalpy at 298.15 K (kcal/mol): -1826.346746739
Atomization free energy at 298.15 K (kcal/mol): -1682.283858028