Molecule SMILES: CC1CC2CC(=O)N2C1
Rotational constants A, B, C (GHz): 2.48012, 1.59625, 1.34198
Dipole moment mu (Debye): 3.6807
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1057.3262
Zero-point vibrational energy (Hartree): 0.173131
Internal energy at 0 K (Hartree): -403.184221
Internal energy at 298.15 K (Hartree): -403.176195
Enthalpy at 298.15 K (Hartree): -403.17525
Free energy at 298.15 K (Hartree): -403.216952
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1948.650133366
Atomization energy at 298.15 K (kcal/mol): -1961.3891935751
Atomization enthalpy at 298.15 K (kcal/mol): -1972.650470089
Atomization free energy at 298.15 K (kcal/mol): -1812.9406444631