Molecule SMILES: CC(C)C1(NC1C)C=O
Rotational constants A, B, C (GHz): 1.74059, 1.52795, 1.08109
Dipole moment mu (Debye): 2.3259
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1275.4368
Zero-point vibrational energy (Hartree): 0.191815
Internal energy at 0 K (Hartree): -404.349101
Internal energy at 298.15 K (Hartree): -404.33863
Enthalpy at 298.15 K (Hartree): -404.337686
Free energy at 298.15 K (Hartree): -404.38421
Heat capacity at 298.15 K (cal/mol K): 38.326
Atomization energy at 0 K (kcal/mol): -2051.7711973721
Atomization energy at 298.15 K (kcal/mol): -2064.7531035641
Atomization enthalpy at 298.15 K (kcal/mol): -2077.200999597
Atomization free energy at 298.15 K (kcal/mol): -1904.182963099