Molecule SMILES: CC1CC2N(C=O)C12C
Rotational constants A, B, C (GHz): 2.66568, 1.23091, 1.11252
Dipole moment mu (Debye): 3.9081
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1215.5184
Zero-point vibrational energy (Hartree): 0.169498
Internal energy at 0 K (Hartree): -403.136549
Internal energy at 298.15 K (Hartree): -403.127365
Enthalpy at 298.15 K (Hartree): -403.126421
Free energy at 298.15 K (Hartree): -403.170279
Heat capacity at 298.15 K (cal/mol K): 34.254
Atomization energy at 0 K (kcal/mol): -1918.735524318
Atomization energy at 298.15 K (kcal/mol): -1930.7479291051
Atomization enthalpy at 298.15 K (kcal/mol): -1942.009833128
Atomization free energy at 298.15 K (kcal/mol): -1783.652916906