Molecule SMILES: CCCn1c(cnn1)O
Rotational constants A, B, C (GHz): 3.2345, 1.07793, 0.86523
Dipole moment mu (Debye): 4.6125
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1352.879
Zero-point vibrational energy (Hartree): 0.147941
Internal energy at 0 K (Hartree): -435.26801
Internal energy at 298.15 K (Hartree): -435.258966
Enthalpy at 298.15 K (Hartree): -435.258021
Free energy at 298.15 K (Hartree): -435.302964
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1704.020142279
Atomization energy at 298.15 K (kcal/mol): -1714.34203782
Atomization enthalpy at 298.15 K (kcal/mol): -1724.417322324
Atomization free energy at 298.15 K (kcal/mol): -1582.460353817