Molecule SMILES: CCC12C3CN1C(=O)C23
Rotational constants A, B, C (GHz): 2.54175, 1.63777, 1.26739
Dipole moment mu (Debye): 4.2906
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1055.2042
Zero-point vibrational energy (Hartree): 0.147832
Internal energy at 0 K (Hartree): -401.908006
Internal energy at 298.15 K (Hartree): -401.900079
Enthalpy at 298.15 K (Hartree): -401.899135
Free energy at 298.15 K (Hartree): -401.94074
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1775.665354845
Atomization energy at 298.15 K (kcal/mol): -1786.6894329571
Atomization enthalpy at 298.15 K (kcal/mol): -1796.76534497
Atomization free energy at 298.15 K (kcal/mol): -1653.3287102411