Molecule SMILES: CCCn1c(ccn1)O
Rotational constants A, B, C (GHz): 3.15414, 1.0762, 0.85785
Dipole moment mu (Debye): 2.6524
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1381.1794
Zero-point vibrational energy (Hartree): 0.159947
Internal energy at 0 K (Hartree): -419.232911
Internal energy at 298.15 K (Hartree): -419.223682
Enthalpy at 298.15 K (Hartree): -419.222737
Free energy at 298.15 K (Hartree): -419.268361
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1830.599375232
Atomization energy at 298.15 K (kcal/mol): -1841.694361861
Atomization enthalpy at 298.15 K (kcal/mol): -1852.36264237
Atomization free energy at 298.15 K (kcal/mol): -1702.9734572671