Molecule SMILES: CCCOc1[nH]ccn1
Rotational constants A, B, C (GHz): 6.37519, 0.73141, 0.66424
Dipole moment mu (Debye): 2.2785
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1699.6911
Zero-point vibrational energy (Hartree): 0.160234
Internal energy at 0 K (Hartree): -419.249343
Internal energy at 298.15 K (Hartree): -419.240259
Enthalpy at 298.15 K (Hartree): -419.239315
Free energy at 298.15 K (Hartree): -419.284247
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1840.9106031201
Atomization energy at 298.15 K (kcal/mol): -1852.096578554
Atomization enthalpy at 298.15 K (kcal/mol): -1862.765486572
Atomization free energy at 298.15 K (kcal/mol): -1712.942065241