Molecule SMILES: Cn1cnc(c1CO)O
Rotational constants A, B, C (GHz): 2.16737, 1.66142, 1.00199
Dipole moment mu (Debye): 1.7741
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1156.4323
Zero-point vibrational energy (Hartree): 0.136879
Internal energy at 0 K (Hartree): -455.178988
Internal energy at 298.15 K (Hartree): -455.170076
Enthalpy at 298.15 K (Hartree): -455.169132
Free energy at 298.15 K (Hartree): -455.212604
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -1660.428974576
Atomization energy at 298.15 K (kcal/mol): -1669.945148561
Atomization enthalpy at 298.15 K (kcal/mol): -1679.428064569
Atomization free energy at 298.15 K (kcal/mol): -1544.767143205