Molecule SMILES: CCn1cnc(c1C)O
Rotational constants A, B, C (GHz): 2.93543, 1.27031, 0.96494
Dipole moment mu (Debye): 3.1293
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1250.6561
Zero-point vibrational energy (Hartree): 0.159553
Internal energy at 0 K (Hartree): -419.258318
Internal energy at 298.15 K (Hartree): -419.248948
Enthalpy at 298.15 K (Hartree): -419.248004
Free energy at 298.15 K (Hartree): -419.29257
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1846.542496395
Atomization energy at 298.15 K (kcal/mol): -1857.549004255
Atomization enthalpy at 298.15 K (kcal/mol): -1868.217912273
Atomization free energy at 298.15 K (kcal/mol): -1718.164822648