Molecule SMILES: CC1C2C(C1C)N2C=O
Rotational constants A, B, C (GHz): 3.58892, 1.02553, 0.85916
Dipole moment mu (Debye): 3.8062
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1378.3502
Zero-point vibrational energy (Hartree): 0.169552
Internal energy at 0 K (Hartree): -403.127913
Internal energy at 298.15 K (Hartree): -403.118766
Enthalpy at 298.15 K (Hartree): -403.117822
Free energy at 298.15 K (Hartree): -403.161796
Heat capacity at 298.15 K (cal/mol K): 34.001
Atomization energy at 0 K (kcal/mol): -1913.316356594
Atomization energy at 298.15 K (kcal/mol): -1925.3519792141
Atomization enthalpy at 298.15 K (kcal/mol): -1936.613883237
Atomization free energy at 298.15 K (kcal/mol): -1778.3297580591