Molecule SMILES: NC(=O)C12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.35993, 1.38742, 1.21302
Dipole moment mu (Debye): 3.3743
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1061.0741
Zero-point vibrational energy (Hartree): 0.148863
Internal energy at 0 K (Hartree): -401.948411
Internal energy at 298.15 K (Hartree): -401.94053
Enthalpy at 298.15 K (Hartree): -401.939585
Free energy at 298.15 K (Hartree): -401.98131
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1801.01985599
Atomization energy at 298.15 K (kcal/mol): -1812.072799516
Atomization enthalpy at 298.15 K (kcal/mol): -1822.14808402
Atomization free energy at 298.15 K (kcal/mol): -1678.786750371