Molecule SMILES: COCC1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.19643, 1.18419, 0.91498
Dipole moment mu (Debye): 2.8865
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1362.2986
Zero-point vibrational energy (Hartree): 0.169212
Internal energy at 0 K (Hartree): -440.283281
Internal energy at 298.15 K (Hartree): -440.273252
Enthalpy at 298.15 K (Hartree): -440.272308
Free energy at 298.15 K (Hartree): -440.319576
Heat capacity at 298.15 K (cal/mol K): 35.389
Atomization energy at 0 K (kcal/mol): -1874.1353221431
Atomization energy at 298.15 K (kcal/mol): -1885.616854316
Atomization enthalpy at 298.15 K (kcal/mol): -1896.878758339
Atomization free energy at 298.15 K (kcal/mol): -1740.4062516441