Molecule SMILES: CC1C(=O)CN(C)C1=O
Rotational constants A, B, C (GHz): 2.41093, 1.56376, 0.99766
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1177.9139
Zero-point vibrational energy (Hartree): 0.146726
Internal energy at 0 K (Hartree): -439.155047
Internal energy at 298.15 K (Hartree): -439.145836
Enthalpy at 298.15 K (Hartree): -439.144892
Free energy at 298.15 K (Hartree): -439.189484
Heat capacity at 298.15 K (cal/mol K): 32.757
Atomization energy at 0 K (kcal/mol): -1794.0099529511
Atomization energy at 298.15 K (kcal/mol): -1804.227681998
Atomization enthalpy at 298.15 K (kcal/mol): -1814.303594011
Atomization free energy at 298.15 K (kcal/mol): -1672.485932502