Molecule SMILES: c1cnn(n1)CCCO
Rotational constants A, B, C (GHz): 5.44345, 0.69724, 0.67944
Dipole moment mu (Debye): 1.6977
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1658.3102
Zero-point vibrational energy (Hartree): 0.149117
Internal energy at 0 K (Hartree): -435.264728
Internal energy at 298.15 K (Hartree): -435.255811
Enthalpy at 298.15 K (Hartree): -435.254867
Free energy at 298.15 K (Hartree): -435.300681
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1701.960657741
Atomization energy at 298.15 K (kcal/mol): -1712.362246925
Atomization enthalpy at 298.15 K (kcal/mol): -1722.438158938
Atomization free energy at 298.15 K (kcal/mol): -1581.02775077