Molecule SMILES: NC(=O)C12C3CC1CC23
Rotational constants A, B, C (GHz): 3.21349, 1.35263, 1.2668
Dipole moment mu (Debye): 3.4575
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1065.5751
Zero-point vibrational energy (Hartree): 0.14906
Internal energy at 0 K (Hartree): -401.936892
Internal energy at 298.15 K (Hartree): -401.928966
Enthalpy at 298.15 K (Hartree): -401.928022
Free energy at 298.15 K (Hartree): -401.969628
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1793.791579819
Atomization energy at 298.15 K (kcal/mol): -1804.81628544
Atomization enthalpy at 298.15 K (kcal/mol): -1814.892197453
Atomization free energy at 298.15 K (kcal/mol): -1671.456190233