Molecule SMILES: NC1=CC(=CN1)C1CO1
Rotational constants A, B, C (GHz): 5.53923, 0.91043, 0.82554
Dipole moment mu (Debye): 2.6074
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1368.9365
Zero-point vibrational energy (Hartree): 0.137292
Internal energy at 0 K (Hartree): -418.011971
Internal energy at 298.15 K (Hartree): -418.003538
Enthalpy at 298.15 K (Hartree): -418.002594
Free energy at 298.15 K (Hartree): -418.045523
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1692.300156686
Atomization energy at 298.15 K (kcal/mol): -1702.117534991
Atomization enthalpy at 298.15 K (kcal/mol): -1711.600450999
Atomization free energy at 298.15 K (kcal/mol): -1576.854188411