Molecule SMILES: CC1=CC(=O)N(C1)C=O
Rotational constants A, B, C (GHz): 3.56728, 1.18403, 0.89889
Dipole moment mu (Debye): 7.1223
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1244.8224
Zero-point vibrational energy (Hartree): 0.123746
Internal energy at 0 K (Hartree): -437.959547
Internal energy at 298.15 K (Hartree): -437.951063
Enthalpy at 298.15 K (Hartree): -437.950119
Free energy at 298.15 K (Hartree): -437.992992
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1671.674563365
Atomization energy at 298.15 K (kcal/mol): -1680.571385967
Atomization enthalpy at 298.15 K (kcal/mol): -1689.46130597
Atomization free energy at 298.15 K (kcal/mol): -1562.8990157601