Molecule SMILES: CCC12CN1C(=O)NC2
Rotational constants A, B, C (GHz): 2.92962, 1.25527, 1.21856
Dipole moment mu (Debye): 4.8307
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1140.4254
Zero-point vibrational energy (Hartree): 0.160485
Internal energy at 0 K (Hartree): -419.234428
Internal energy at 298.15 K (Hartree): -419.225904
Enthalpy at 298.15 K (Hartree): -419.22496
Free energy at 298.15 K (Hartree): -419.267775
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -1831.551306385
Atomization energy at 298.15 K (kcal/mol): -1843.0886868591
Atomization enthalpy at 298.15 K (kcal/mol): -1853.7575948771
Atomization free energy at 298.15 K (kcal/mol): -1702.605736993