Molecule SMILES: CN1C2COCC12C=O
Rotational constants A, B, C (GHz): 2.60388, 1.46562, 1.22561
Dipole moment mu (Debye): 2.5697
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1076.9148
Zero-point vibrational energy (Hartree): 0.147329
Internal energy at 0 K (Hartree): -439.064359
Internal energy at 298.15 K (Hartree): -439.056002
Enthalpy at 298.15 K (Hartree): -439.055057
Free energy at 298.15 K (Hartree): -439.097265
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1737.1024167591
Atomization energy at 298.15 K (kcal/mol): -1747.856038492
Atomization enthalpy at 298.15 K (kcal/mol): -1757.931322996
Atomization free energy at 298.15 K (kcal/mol): -1614.617680031