Molecule SMILES: CC(C)C(=N)OC=O
Rotational constants A, B, C (GHz): 4.18582, 1.18828, 1.0056
Dipole moment mu (Debye): 1.993
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1170.088
Zero-point vibrational energy (Hartree): 0.13967
Internal energy at 0 K (Hartree): -401.03455
Internal energy at 298.15 K (Hartree): -401.025445
Enthalpy at 298.15 K (Hartree): -401.024501
Free energy at 298.15 K (Hartree): -401.06892
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1622.2450519261
Atomization energy at 298.15 K (kcal/mol): -1631.640116674
Atomization enthalpy at 298.15 K (kcal/mol): -1641.123660191
Atomization free energy at 298.15 K (kcal/mol): -1509.806106779