Molecule SMILES: CC1CC2C(C=O)N2C1
Rotational constants A, B, C (GHz): 2.47357, 1.59319, 1.29895
Dipole moment mu (Debye): 1.5101
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1072.4351
Zero-point vibrational energy (Hartree): 0.171762
Internal energy at 0 K (Hartree): -403.141772
Internal energy at 298.15 K (Hartree): -403.133462
Enthalpy at 298.15 K (Hartree): -403.132518
Free energy at 298.15 K (Hartree): -403.174556
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1922.0130038251
Atomization energy at 298.15 K (kcal/mol): -1934.5738514781
Atomization enthalpy at 298.15 K (kcal/mol): -1945.835755501
Atomization free energy at 298.15 K (kcal/mol): -1786.3367728991