Molecule SMILES: CC1NC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.47056, 1.58127, 1.14249
Dipole moment mu (Debye): 3.9201
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1120.5852
Zero-point vibrational energy (Hartree): 0.173244
Internal energy at 0 K (Hartree): -403.183594
Internal energy at 298.15 K (Hartree): -403.175379
Enthalpy at 298.15 K (Hartree): -403.174435
Free energy at 298.15 K (Hartree): -403.216549
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1948.2566852231
Atomization energy at 298.15 K (kcal/mol): -1960.8771462311
Atomization enthalpy at 298.15 K (kcal/mol): -1972.139050254
Atomization free energy at 298.15 K (kcal/mol): -1812.687758336