Molecule SMILES: CC12C3C(C1O)C(=O)N23
Rotational constants A, B, C (GHz): 2.90849, 1.6094, 1.24438
Dipole moment mu (Debye): 3.8406
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1003.7449
Zero-point vibrational energy (Hartree): 0.123124
Internal energy at 0 K (Hartree): -437.842165
Internal energy at 298.15 K (Hartree): -437.834259
Enthalpy at 298.15 K (Hartree): -437.833315
Free energy at 298.15 K (Hartree): -437.874305
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1598.0163019271
Atomization energy at 298.15 K (kcal/mol): -1607.275824731
Atomization enthalpy at 298.15 K (kcal/mol): -1616.1657447341
Atomization free energy at 298.15 K (kcal/mol): -1488.421855077