Molecule SMILES: NC(=O)C1CC1C1CC1
Rotational constants A, B, C (GHz): 2.8801, 1.05084, 0.93855
Dipole moment mu (Debye): 3.2638
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1346.8006
Zero-point vibrational energy (Hartree): 0.171041
Internal energy at 0 K (Hartree): -403.160942
Internal energy at 298.15 K (Hartree): -403.151679
Enthalpy at 298.15 K (Hartree): -403.150735
Free energy at 298.15 K (Hartree): -403.195527
Heat capacity at 298.15 K (cal/mol K): 34.793
Atomization energy at 0 K (kcal/mol): -1934.042351355
Atomization energy at 298.15 K (kcal/mol): -1946.005182931
Atomization enthalpy at 298.15 K (kcal/mol): -1957.267086954
Atomization free energy at 298.15 K (kcal/mol): -1799.496264138