Molecule SMILES: CC12C3C4C3C(=O)C1N24
Rotational constants A, B, C (GHz): 3.24561, 1.71343, 1.43094
Dipole moment mu (Debye): 3.1284
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 929.5704
Zero-point vibrational energy (Hartree): 0.124942
Internal energy at 0 K (Hartree): -400.709416
Internal energy at 298.15 K (Hartree): -400.702603
Enthalpy at 298.15 K (Hartree): -400.701659
Free energy at 298.15 K (Hartree): -400.740402
Heat capacity at 298.15 K (cal/mol K): 27.429
Atomization energy at 0 K (kcal/mol): -1651.390962449
Atomization energy at 298.15 K (kcal/mol): -1661.3369800991
Atomization enthalpy at 298.15 K (kcal/mol): -1670.226900102
Atomization free energy at 298.15 K (kcal/mol): -1541.3283938851