Molecule SMILES: CC1C2CNC(=O)CC12
Rotational constants A, B, C (GHz): 3.02943, 1.26776, 1.10881
Dipole moment mu (Debye): 4.0015
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1171.4735
Zero-point vibrational energy (Hartree): 0.173336
Internal energy at 0 K (Hartree): -403.182792
Internal energy at 298.15 K (Hartree): -403.174362
Enthalpy at 298.15 K (Hartree): -403.173418
Free energy at 298.15 K (Hartree): -403.216966
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1947.753423005
Atomization energy at 298.15 K (kcal/mol): -1960.238969578
Atomization enthalpy at 298.15 K (kcal/mol): -1971.5008736011
Atomization free energy at 298.15 K (kcal/mol): -1812.9494295891