Molecule SMILES: NC(=O)N1C2CC1CC2
Rotational constants A, B, C (GHz): 3.4184, 1.32563, 1.18203
Dipole moment mu (Debye): 3.3891
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1102.5711
Zero-point vibrational energy (Hartree): 0.162314
Internal energy at 0 K (Hartree): -419.225735
Internal energy at 298.15 K (Hartree): -419.218032
Enthalpy at 298.15 K (Hartree): -419.217088
Free energy at 298.15 K (Hartree): -419.257997
Heat capacity at 298.15 K (cal/mol K): 30.703
Atomization energy at 0 K (kcal/mol): -1826.096370648
Atomization energy at 298.15 K (kcal/mol): -1838.148936011
Atomization enthalpy at 298.15 K (kcal/mol): -1848.817844029
Atomization free energy at 298.15 K (kcal/mol): -1696.469953991