Molecule SMILES: c1nnn(n1)CCC=O
Rotational constants A, B, C (GHz): 6.56811, 0.73087, 0.69598
Dipole moment mu (Debye): 2.4862
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1528.5029
Zero-point vibrational energy (Hartree): 0.113024
Internal energy at 0 K (Hartree): -450.115465
Internal energy at 298.15 K (Hartree): -450.107301
Enthalpy at 298.15 K (Hartree): -450.106356
Free energy at 298.15 K (Hartree): -450.150428
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1460.035230444
Atomization energy at 298.15 K (kcal/mol): -1468.243048164
Atomization enthalpy at 298.15 K (kcal/mol): -1476.539344653
Atomization free energy at 298.15 K (kcal/mol): -1358.229425302