Molecule SMILES: NC(=O)C12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.23577, 1.2966, 1.19448
Dipole moment mu (Debye): 3.4529
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1120.7151
Zero-point vibrational energy (Hartree): 0.173261
Internal energy at 0 K (Hartree): -403.179621
Internal energy at 298.15 K (Hartree): -403.171299
Enthalpy at 298.15 K (Hartree): -403.170355
Free energy at 298.15 K (Hartree): -403.213056
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -1945.763591966
Atomization energy at 298.15 K (kcal/mol): -1958.316909511
Atomization enthalpy at 298.15 K (kcal/mol): -1969.578813534
Atomization free energy at 298.15 K (kcal/mol): -1810.495869399