Molecule SMILES: OC12CC3C1N3C2C=O
Rotational constants A, B, C (GHz): 2.60021, 1.74274, 1.4123
Dipole moment mu (Debye): 3.8533
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 945.2625
Zero-point vibrational energy (Hartree): 0.123219
Internal energy at 0 K (Hartree): -437.814473
Internal energy at 298.15 K (Hartree): -437.806873
Enthalpy at 298.15 K (Hartree): -437.805929
Free energy at 298.15 K (Hartree): -437.846653
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1580.6393226991
Atomization energy at 298.15 K (kcal/mol): -1590.090863257
Atomization enthalpy at 298.15 K (kcal/mol): -1598.98078326
Atomization free energy at 298.15 K (kcal/mol): -1471.069976209