Molecule SMILES: O=CC1CC2N=COC12
Rotational constants A, B, C (GHz): 2.80914, 1.59975, 1.41946
Dipole moment mu (Debye): 3.2482
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 955.1376
Zero-point vibrational energy (Hartree): 0.125287
Internal energy at 0 K (Hartree): -437.892803
Internal energy at 298.15 K (Hartree): -437.885485
Enthalpy at 298.15 K (Hartree): -437.884541
Free energy at 298.15 K (Hartree): -437.925496
Heat capacity at 298.15 K (cal/mol K): 27.056
Atomization energy at 0 K (kcal/mol): -1629.7921026691
Atomization energy at 298.15 K (kcal/mol): -1639.420600765
Atomization enthalpy at 298.15 K (kcal/mol): -1648.310520768
Atomization free energy at 298.15 K (kcal/mol): -1520.544668296