Molecule SMILES: CCC1COC(=O)C1N
Rotational constants A, B, C (GHz): 3.16407, 1.11216, 0.9096
Dipole moment mu (Debye): 3.5067
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1320.3591
Zero-point vibrational energy (Hartree): 0.171987
Internal energy at 0 K (Hartree): -440.327255
Internal energy at 298.15 K (Hartree): -440.317958
Enthalpy at 298.15 K (Hartree): -440.317014
Free energy at 298.15 K (Hartree): -440.361661
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1901.7294029091
Atomization energy at 298.15 K (kcal/mol): -1913.67027167
Atomization enthalpy at 298.15 K (kcal/mol): -1924.932175693
Atomization free energy at 298.15 K (kcal/mol): -1766.8149679091