Molecule SMILES: CNc1cc(co1)O
Rotational constants A, B, C (GHz): 6.81667, 1.25431, 1.07644
Dipole moment mu (Debye): 2.8398
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1058.0866
Zero-point vibrational energy (Hartree): 0.118707
Internal energy at 0 K (Hartree): -399.809907
Internal energy at 298.15 K (Hartree): -399.801819
Enthalpy at 298.15 K (Hartree): -399.800875
Free energy at 298.15 K (Hartree): -399.842576
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1481.622167553
Atomization energy at 298.15 K (kcal/mol): -1489.8783034661
Atomization enthalpy at 298.15 K (kcal/mol): -1498.175854973
Atomization free energy at 298.15 K (kcal/mol): -1381.486791369