Molecule SMILES: C1C2CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.74978, 2.88505, 2.13682
Dipole moment mu (Debye): 3.681
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 665.7935
Zero-point vibrational energy (Hartree): 0.121123
Internal energy at 0 K (Hartree): -362.592821
Internal energy at 298.15 K (Hartree): -362.587398
Enthalpy at 298.15 K (Hartree): -362.586453
Free energy at 298.15 K (Hartree): -362.621954
Heat capacity at 298.15 K (cal/mol K): 22.683
Atomization energy at 0 K (kcal/mol): -1482.074601542
Atomization energy at 298.15 K (kcal/mol): -1492.0036764491
Atomization enthalpy at 298.15 K (kcal/mol): -1500.300600447
Atomization free energy at 298.15 K (kcal/mol): -1379.976377206