Molecule SMILES: CC1C2NC2CCC1=O
Rotational constants A, B, C (GHz): 2.25042, 1.80886, 1.18232
Dipole moment mu (Debye): 4.0437
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1094.7954
Zero-point vibrational energy (Hartree): 0.172619
Internal energy at 0 K (Hartree): -403.162403
Internal energy at 298.15 K (Hartree): -403.154081
Enthalpy at 298.15 K (Hartree): -403.153136
Free energy at 298.15 K (Hartree): -403.195441
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1934.959142004
Atomization energy at 298.15 K (kcal/mol): -1947.5124595491
Atomization enthalpy at 298.15 K (kcal/mol): -1958.773736063
Atomization free energy at 298.15 K (kcal/mol): -1799.4422983641