Molecule SMILES: CN=C1OC2(C)COC12
Rotational constants A, B, C (GHz): 3.1114, 1.28484, 1.06348
Dipole moment mu (Debye): 2.9536
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1190.3906
Zero-point vibrational energy (Hartree): 0.146088
Internal energy at 0 K (Hartree): -439.055219
Internal energy at 298.15 K (Hartree): -439.046396
Enthalpy at 298.15 K (Hartree): -439.045451
Free energy at 298.15 K (Hartree): -439.089121
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1731.3669844991
Atomization energy at 298.15 K (kcal/mol): -1741.828187038
Atomization enthalpy at 298.15 K (kcal/mol): -1751.903471542
Atomization free energy at 298.15 K (kcal/mol): -1609.507246735