Molecule SMILES: CCC12CCC1(N2)C=O
Rotational constants A, B, C (GHz): 2.85071, 1.1551, 0.98434
Dipole moment mu (Debye): 3.3022
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1287.7661
Zero-point vibrational energy (Hartree): 0.170052
Internal energy at 0 K (Hartree): -403.130842
Internal energy at 298.15 K (Hartree): -403.121695
Enthalpy at 298.15 K (Hartree): -403.120751
Free energy at 298.15 K (Hartree): -403.165021
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1915.154330455
Atomization energy at 298.15 K (kcal/mol): -1927.1899530751
Atomization enthalpy at 298.15 K (kcal/mol): -1938.451857098
Atomization free energy at 298.15 K (kcal/mol): -1780.3534745841