Molecule SMILES: c1cn2c(c1O)CCC2
Rotational constants A, B, C (GHz): 3.07992, 1.5563, 1.06058
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1109.89
Zero-point vibrational energy (Hartree): 0.150555
Internal energy at 0 K (Hartree): -401.991375
Internal energy at 298.15 K (Hartree): -401.983633
Enthalpy at 298.15 K (Hartree): -401.982689
Free energy at 298.15 K (Hartree): -402.023472
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1827.9801526661
Atomization energy at 298.15 K (kcal/mol): -1839.1203199431
Atomization enthalpy at 298.15 K (kcal/mol): -1849.196231956
Atomization free energy at 298.15 K (kcal/mol): -1705.2437848291