Molecule SMILES: NC(=O)C1C2CC1CC2
Rotational constants A, B, C (GHz): 3.46099, 1.22751, 1.11712
Dipole moment mu (Debye): 3.3161
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1163.5546
Zero-point vibrational energy (Hartree): 0.173574
Internal energy at 0 K (Hartree): -403.175942
Internal energy at 298.15 K (Hartree): -403.167794
Enthalpy at 298.15 K (Hartree): -403.16685
Free energy at 298.15 K (Hartree): -403.209293
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1943.454986355
Atomization energy at 298.15 K (kcal/mol): -1956.117490466
Atomization enthalpy at 298.15 K (kcal/mol): -1967.379394489
Atomization free energy at 298.15 K (kcal/mol): -1808.134553032