Molecule SMILES: CC(C)n1cnc(n1)O
Rotational constants A, B, C (GHz): 3.96329, 1.06869, 0.9074
Dipole moment mu (Debye): 3.2153
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1298.1136
Zero-point vibrational energy (Hartree): 0.148752
Internal energy at 0 K (Hartree): -435.305348
Internal energy at 298.15 K (Hartree): -435.296688
Enthalpy at 298.15 K (Hartree): -435.295744
Free energy at 298.15 K (Hartree): -435.339057
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1727.450073321
Atomization energy at 298.15 K (kcal/mol): -1738.0129323181
Atomization enthalpy at 298.15 K (kcal/mol): -1748.088844331
Atomization free energy at 298.15 K (kcal/mol): -1605.109036154