Molecule SMILES: CN1C(=O)C2C3CC12C3
Rotational constants A, B, C (GHz): 3.04368, 1.57098, 1.27339
Dipole moment mu (Debye): 3.4087
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1030.6373
Zero-point vibrational energy (Hartree): 0.147979
Internal energy at 0 K (Hartree): -401.848353
Internal energy at 298.15 K (Hartree): -401.840752
Enthalpy at 298.15 K (Hartree): -401.839808
Free energy at 298.15 K (Hartree): -401.880332
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1738.232560468
Atomization energy at 298.15 K (kcal/mol): -1749.461206514
Atomization enthalpy at 298.15 K (kcal/mol): -1759.537118527
Atomization free energy at 298.15 K (kcal/mol): -1615.422146569