Molecule SMILES: CCC1CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.81947, 1.27548, 1.11526
Dipole moment mu (Debye): 3.4545
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1189.8751
Zero-point vibrational energy (Hartree): 0.172327
Internal energy at 0 K (Hartree): -403.138835
Internal energy at 298.15 K (Hartree): -403.130604
Enthalpy at 298.15 K (Hartree): -403.12966
Free energy at 298.15 K (Hartree): -403.17177
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1920.170009892
Atomization energy at 298.15 K (kcal/mol): -1932.7804307561
Atomization enthalpy at 298.15 K (kcal/mol): -1944.042334779
Atomization free energy at 298.15 K (kcal/mol): -1784.588532825