Molecule SMILES: c1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 9.69787, 3.94239, 2.80294
Dipole moment mu (Debye): 2.8755
Isotropic polarizability alpha (Bohr^3): 39.4
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 424.4139
Zero-point vibrational energy (Hartree): 0.064531
Internal energy at 0 K (Hartree): -317.433049
Internal energy at 298.15 K (Hartree): -317.428506
Enthalpy at 298.15 K (Hartree): -317.427562
Free energy at 298.15 K (Hartree): -317.460725
Heat capacity at 298.15 K (cal/mol K): 16.443
Atomization energy at 0 K (kcal/mol): -892.646612716
Atomization energy at 298.15 K (kcal/mol): -897.794069043
Atomization enthalpy at 298.15 K (kcal/mol): -902.534899538
Atomization free energy at 298.15 K (kcal/mol): -834.014054283