Molecule SMILES: c1cnc([nH]1)O
Rotational constants A, B, C (GHz): 9.27499, 3.84435, 2.71784
Dipole moment mu (Debye): 2.18
Isotropic polarizability alpha (Bohr^3): 43.23
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 445.8144
Zero-point vibrational energy (Hartree): 0.075677
Internal energy at 0 K (Hartree): -301.389192
Internal energy at 298.15 K (Hartree): -301.38437
Enthalpy at 298.15 K (Hartree): -301.383426
Free energy at 298.15 K (Hartree): -301.417032
Heat capacity at 298.15 K (cal/mol K): 18.016
Atomization energy at 0 K (kcal/mol): -1013.730121847
Atomization energy at 298.15 K (kcal/mol): -1019.591683416
Atomization enthalpy at 298.15 K (kcal/mol): -1024.925509916
Atomization free energy at 298.15 K (kcal/mol): -948.823100923