Molecule SMILES: CC(=O)n1cnnn1
Rotational constants A, B, C (GHz): 5.1065, 1.73855, 1.30739
Dipole moment mu (Debye): 3.2453
Isotropic polarizability alpha (Bohr^3): 56.53
HOMO energy (Hartree): -0.3003
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 851.9087
Zero-point vibrational energy (Hartree): 0.083785
Internal energy at 0 K (Hartree): -410.84593
Internal energy at 298.15 K (Hartree): -410.839094
Enthalpy at 298.15 K (Hartree): -410.83815
Free energy at 298.15 K (Hartree): -410.877538
Heat capacity at 298.15 K (cal/mol K): 23.534
Atomization energy at 0 K (kcal/mol): -1195.090262991
Atomization energy at 298.15 K (kcal/mol): -1201.465126922
Atomization enthalpy at 298.15 K (kcal/mol): -1207.983690414
Atomization free energy at 298.15 K (kcal/mol): -1113.677245331