Molecule SMILES: OC1C2CC1N=COC2
Rotational constants A, B, C (GHz): 2.8333, 1.60023, 1.32315
Dipole moment mu (Debye): 1.2107
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1000.0186
Zero-point vibrational energy (Hartree): 0.149685
Internal energy at 0 K (Hartree): -439.0709
Internal energy at 298.15 K (Hartree): -439.063302
Enthalpy at 298.15 K (Hartree): -439.062358
Free energy at 298.15 K (Hartree): -439.102893
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1741.206953128
Atomization energy at 298.15 K (kcal/mol): -1752.436854192
Atomization enthalpy at 298.15 K (kcal/mol): -1762.512766205
Atomization free energy at 298.15 K (kcal/mol): -1618.1493006831