Molecule SMILES: Cc1cnn(n1)CCO
Rotational constants A, B, C (GHz): 4.7088, 0.82607, 0.75158
Dipole moment mu (Debye): 1.5901
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1525.9532
Zero-point vibrational energy (Hartree): 0.148087
Internal energy at 0 K (Hartree): -435.272907
Internal energy at 298.15 K (Hartree): -435.263508
Enthalpy at 298.15 K (Hartree): -435.262564
Free energy at 298.15 K (Hartree): -435.308929
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1707.093053852
Atomization energy at 298.15 K (kcal/mol): -1717.192183698
Atomization enthalpy at 298.15 K (kcal/mol): -1727.268095711
Atomization free energy at 298.15 K (kcal/mol): -1586.203445002