Molecule SMILES: Cn1cnc(n1)O
Rotational constants A, B, C (GHz): 7.43829, 2.21865, 1.72754
Dipole moment mu (Debye): 3.0677
Isotropic polarizability alpha (Bohr^3): 51.91
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 682.1995
Zero-point vibrational energy (Hartree): 0.092289
Internal energy at 0 K (Hartree): -356.723059
Internal energy at 298.15 K (Hartree): -356.716928
Enthalpy at 298.15 K (Hartree): -356.715984
Free energy at 298.15 K (Hartree): -356.753048
Heat capacity at 298.15 K (cal/mol K): 21.817
Atomization energy at 0 K (kcal/mol): -1170.439826944
Atomization energy at 298.15 K (kcal/mol): -1177.25708472
Atomization enthalpy at 298.15 K (kcal/mol): -1183.776275721
Atomization free energy at 298.15 K (kcal/mol): -1090.760616651