Molecule SMILES: NC(=O)C12CC1CC=C2
Rotational constants A, B, C (GHz): 3.15889, 1.40993, 1.13172
Dipole moment mu (Debye): 3.3758
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1098.1776
Zero-point vibrational energy (Hartree): 0.149184
Internal energy at 0 K (Hartree): -401.98684
Internal energy at 298.15 K (Hartree): -401.978879
Enthalpy at 298.15 K (Hartree): -401.977935
Free energy at 298.15 K (Hartree): -402.019356
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1825.134399351
Atomization energy at 298.15 K (kcal/mol): -1836.137142157
Atomization enthalpy at 298.15 K (kcal/mol): -1846.21305417
Atomization free energy at 298.15 K (kcal/mol): -1702.660957785