Molecule SMILES: CC12C3C(O)C1C(=O)N23
Rotational constants A, B, C (GHz): 2.41016, 1.74808, 1.27508
Dipole moment mu (Debye): 3.8541
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1006.1382
Zero-point vibrational energy (Hartree): 0.12335
Internal energy at 0 K (Hartree): -437.842451
Internal energy at 298.15 K (Hartree): -437.83456
Enthalpy at 298.15 K (Hartree): -437.833616
Free energy at 298.15 K (Hartree): -437.874707
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1598.1957695011
Atomization energy at 298.15 K (kcal/mol): -1607.4647049401
Atomization enthalpy at 298.15 K (kcal/mol): -1616.3546249431
Atomization free energy at 298.15 K (kcal/mol): -1488.674113695