Molecule SMILES: CCC1(C)C2N1CC2=O
Rotational constants A, B, C (GHz): 2.48261, 1.36555, 1.11767
Dipole moment mu (Debye): 2.553
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1188.0438
Zero-point vibrational energy (Hartree): 0.169344
Internal energy at 0 K (Hartree): -403.126845
Internal energy at 298.15 K (Hartree): -403.117748
Enthalpy at 298.15 K (Hartree): -403.116804
Free energy at 298.15 K (Hartree): -403.160756
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1912.646176982
Atomization energy at 298.15 K (kcal/mol): -1924.7131750521
Atomization enthalpy at 298.15 K (kcal/mol): -1935.975079075
Atomization free energy at 298.15 K (kcal/mol): -1777.6771486991