Molecule SMILES: CCCc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.27168, 0.99781, 0.81097
Dipole moment mu (Debye): 1.8538
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1437.3548
Zero-point vibrational energy (Hartree): 0.160254
Internal energy at 0 K (Hartree): -419.240269
Internal energy at 298.15 K (Hartree): -419.231065
Enthalpy at 298.15 K (Hartree): -419.23012
Free energy at 298.15 K (Hartree): -419.274907
Heat capacity at 298.15 K (cal/mol K): 33.776
Atomization energy at 0 K (kcal/mol): -1835.2165864541
Atomization energy at 298.15 K (kcal/mol): -1846.3272608081
Atomization enthalpy at 298.15 K (kcal/mol): -1856.995541317
Atomization free energy at 298.15 K (kcal/mol): -1707.0811311811