Molecule SMILES: CN=C1OC2C(C)C12O
Rotational constants A, B, C (GHz): 2.51318, 1.34678, 1.11926
Dipole moment mu (Debye): 1.3526
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1181.2334
Zero-point vibrational energy (Hartree): 0.145248
Internal energy at 0 K (Hartree): -439.046737
Internal energy at 298.15 K (Hartree): -439.037385
Enthalpy at 298.15 K (Hartree): -439.036441
Free energy at 298.15 K (Hartree): -439.080902
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1726.0444531611
Atomization energy at 298.15 K (kcal/mol): -1736.173703439
Atomization enthalpy at 298.15 K (kcal/mol): -1746.249615452
Atomization free energy at 298.15 K (kcal/mol): -1604.349750264