Molecule SMILES: CC(C)N1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.58207, 1.43407, 1.16726
Dipole moment mu (Debye): 3.5493
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1152.481
Zero-point vibrational energy (Hartree): 0.170227
Internal energy at 0 K (Hartree): -403.146803
Internal energy at 298.15 K (Hartree): -403.137803
Enthalpy at 298.15 K (Hartree): -403.136859
Free energy at 298.15 K (Hartree): -403.180852
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1925.170001604
Atomization energy at 298.15 K (kcal/mol): -1937.2978680471
Atomization enthalpy at 298.15 K (kcal/mol): -1948.55977207
Atomization free energy at 298.15 K (kcal/mol): -1790.2875695631