Molecule SMILES: CCn1cnn(c1=O)C
Rotational constants A, B, C (GHz): 3.19287, 1.29796, 1.00522
Dipole moment mu (Debye): 2.4429
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1211.771
Zero-point vibrational energy (Hartree): 0.148523
Internal energy at 0 K (Hartree): -435.317461
Internal energy at 298.15 K (Hartree): -435.308351
Enthalpy at 298.15 K (Hartree): -435.307407
Free energy at 298.15 K (Hartree): -435.352138
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1735.051089838
Atomization energy at 298.15 K (kcal/mol): -1745.331569785
Atomization enthalpy at 298.15 K (kcal/mol): -1755.407481798
Atomization free energy at 298.15 K (kcal/mol): -1613.317481383