Molecule SMILES: CC(=O)c1noc(=O)o1
Rotational constants A, B, C (GHz): 4.42993, 1.12765, 0.90385
Dipole moment mu (Debye): 3.5819
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1176.9906
Zero-point vibrational energy (Hartree): 0.07537
Internal energy at 0 K (Hartree): -509.789122
Internal energy at 298.15 K (Hartree): -509.781262
Enthalpy at 298.15 K (Hartree): -509.780318
Free energy at 298.15 K (Hartree): -509.822732
Heat capacity at 298.15 K (cal/mol K): 26.883
Atomization energy at 0 K (kcal/mol): -1292.0648763421
Atomization energy at 298.15 K (kcal/mol): -1297.7977985661
Atomization enthalpy at 298.15 K (kcal/mol): -1304.3157345491
Atomization free energy at 298.15 K (kcal/mol): -1209.622743922