Molecule SMILES: COCC1(C)NCC1=O
Rotational constants A, B, C (GHz): 2.90115, 1.00068, 0.95076
Dipole moment mu (Debye): 1.6991
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1366.4594
Zero-point vibrational energy (Hartree): 0.16851
Internal energy at 0 K (Hartree): -440.266707
Internal energy at 298.15 K (Hartree): -440.256717
Enthalpy at 298.15 K (Hartree): -440.255773
Free energy at 298.15 K (Hartree): -440.302048
Heat capacity at 298.15 K (cal/mol K): 35.606
Atomization energy at 0 K (kcal/mol): -1863.734987977
Atomization energy at 298.15 K (kcal/mol): -1875.240993001
Atomization enthalpy at 298.15 K (kcal/mol): -1886.502897024
Atomization free energy at 298.15 K (kcal/mol): -1729.4072738921