Molecule SMILES: CC(C=O)C(C)C(N)=O
Rotational constants A, B, C (GHz): 1.96074, 1.47228, 0.99822
Dipole moment mu (Debye): 2.4308
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1254.2735
Zero-point vibrational energy (Hartree): 0.168891
Internal energy at 0 K (Hartree): -440.339683
Internal energy at 298.15 K (Hartree): -440.329383
Enthalpy at 298.15 K (Hartree): -440.328439
Free energy at 298.15 K (Hartree): -440.375407
Heat capacity at 298.15 K (cal/mol K): 37.21
Atomization energy at 0 K (kcal/mol): -1909.5280847611
Atomization energy at 298.15 K (kcal/mol): -1920.839561995
Atomization enthalpy at 298.15 K (kcal/mol): -1932.101466018
Atomization free energy at 298.15 K (kcal/mol): -1775.440706623