Molecule SMILES: CN=C1OC2C(C)C12
Rotational constants A, B, C (GHz): 4.29273, 1.48551, 1.39412
Dipole moment mu (Debye): 2.1527
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 973.6356
Zero-point vibrational energy (Hartree): 0.141311
Internal energy at 0 K (Hartree): -363.831217
Internal energy at 298.15 K (Hartree): -363.823239
Enthalpy at 298.15 K (Hartree): -363.822295
Free energy at 298.15 K (Hartree): -363.863662
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1631.327617192
Atomization energy at 298.15 K (kcal/mol): -1641.430512092
Atomization enthalpy at 298.15 K (kcal/mol): -1650.914055609
Atomization free energy at 298.15 K (kcal/mol): -1517.936740892