Molecule SMILES: C1CNc2c1[nH]c(n2)O
Rotational constants A, B, C (GHz): 4.76884, 1.2425, 1.00355
Dipole moment mu (Debye): 1.9862
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1127.6142
Zero-point vibrational energy (Hartree): 0.128389
Internal energy at 0 K (Hartree): -434.096389
Internal energy at 298.15 K (Hartree): -434.089132
Enthalpy at 298.15 K (Hartree): -434.088188
Free energy at 298.15 K (Hartree): -434.12787
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1596.669040104
Atomization energy at 298.15 K (kcal/mol): -1606.3351887401
Atomization enthalpy at 298.15 K (kcal/mol): -1615.225108743
Atomization free energy at 298.15 K (kcal/mol): -1486.300874657