Molecule SMILES: CC1=C(C(=O)CC1=O)N
Rotational constants A, B, C (GHz): 2.43008, 1.61352, 0.98166
Dipole moment mu (Debye): 3.8522
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1142.7016
Zero-point vibrational energy (Hartree): 0.123414
Internal energy at 0 K (Hartree): -437.965182
Internal energy at 298.15 K (Hartree): -437.956184
Enthalpy at 298.15 K (Hartree): -437.95524
Free energy at 298.15 K (Hartree): -437.999092
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1675.2105765801
Atomization energy at 298.15 K (kcal/mol): -1683.784859556
Atomization enthalpy at 298.15 K (kcal/mol): -1692.674779559
Atomization free energy at 298.15 K (kcal/mol): -1566.72682066