Molecule SMILES: CNC12C3OC(C13)C2=O
Rotational constants A, B, C (GHz): 2.64931, 1.64509, 1.24709
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1022.01
Zero-point vibrational energy (Hartree): 0.123523
Internal energy at 0 K (Hartree): -437.812652
Internal energy at 298.15 K (Hartree): -437.80476
Enthalpy at 298.15 K (Hartree): -437.803816
Free energy at 298.15 K (Hartree): -437.845395
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1579.4966288101
Atomization energy at 298.15 K (kcal/mol): -1588.76493674
Atomization enthalpy at 298.15 K (kcal/mol): -1597.654856743
Atomization free energy at 298.15 K (kcal/mol): -1470.280569887