Molecule SMILES: CN1C(=O)CC12CCC2
Rotational constants A, B, C (GHz): 3.10629, 1.2484, 1.05111
Dipole moment mu (Debye): 3.8139
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1207.8997
Zero-point vibrational energy (Hartree): 0.171004
Internal energy at 0 K (Hartree): -403.168091
Internal energy at 298.15 K (Hartree): -403.159237
Enthalpy at 298.15 K (Hartree): -403.158293
Free energy at 298.15 K (Hartree): -403.201867
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1938.528413196
Atomization energy at 298.15 K (kcal/mol): -1950.747895953
Atomization enthalpy at 298.15 K (kcal/mol): -1962.009799976
Atomization free energy at 298.15 K (kcal/mol): -1803.474671198