Molecule SMILES: C1CC1N=COC=O
Rotational constants A, B, C (GHz): 7.92975, 0.8763, 0.83351
Dipole moment mu (Debye): 3.9376
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1327.6367
Zero-point vibrational energy (Hartree): 0.117263
Internal energy at 0 K (Hartree): -399.79907
Internal energy at 298.15 K (Hartree): -399.790987
Enthalpy at 298.15 K (Hartree): -399.790043
Free energy at 298.15 K (Hartree): -399.832661
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1474.82185252
Atomization energy at 298.15 K (kcal/mol): -1483.081125978
Atomization enthalpy at 298.15 K (kcal/mol): -1491.378677485
Atomization free energy at 298.15 K (kcal/mol): -1375.265039634