Molecule SMILES: CCC12NC(=O)C1C2C
Rotational constants A, B, C (GHz): 2.56792, 1.27687, 1.0511
Dipole moment mu (Debye): 4.0184
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1240.4336
Zero-point vibrational energy (Hartree): 0.170128
Internal energy at 0 K (Hartree): -403.156123
Internal energy at 298.15 K (Hartree): -403.146912
Enthalpy at 298.15 K (Hartree): -403.145967
Free energy at 298.15 K (Hartree): -403.190062
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -1931.018385484
Atomization energy at 298.15 K (kcal/mol): -1943.013847528
Atomization enthalpy at 298.15 K (kcal/mol): -1954.275124042
Atomization free energy at 298.15 K (kcal/mol): -1796.066927453