Molecule SMILES: CCC1C2C(=O)NC12C
Rotational constants A, B, C (GHz): 2.04704, 1.54321, 1.04126
Dipole moment mu (Debye): 3.9231
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1232.1342
Zero-point vibrational energy (Hartree): 0.17011
Internal energy at 0 K (Hartree): -403.156231
Internal energy at 298.15 K (Hartree): -403.147045
Enthalpy at 298.15 K (Hartree): -403.1461
Free energy at 298.15 K (Hartree): -403.190291
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1931.0861564561
Atomization energy at 298.15 K (kcal/mol): -1943.0973062251
Atomization enthalpy at 298.15 K (kcal/mol): -1954.358582739
Atomization free energy at 298.15 K (kcal/mol): -1796.2106270141