Molecule SMILES: c1cn(nn1)CCO
Rotational constants A, B, C (GHz): 6.81307, 1.10198, 1.02554
Dipole moment mu (Debye): 3.0896
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1108.807
Zero-point vibrational energy (Hartree): 0.12033
Internal energy at 0 K (Hartree): -395.969262
Internal energy at 298.15 K (Hartree): -395.961759
Enthalpy at 298.15 K (Hartree): -395.960815
Free energy at 298.15 K (Hartree): -396.002219
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1420.743754409
Atomization energy at 298.15 K (kcal/mol): -1429.366355578
Atomization enthalpy at 298.15 K (kcal/mol): -1437.663907085
Atomization free energy at 298.15 K (kcal/mol): -1320.428910651