Molecule SMILES: CCCOc1nnon1
Rotational constants A, B, C (GHz): 6.78432, 0.72669, 0.66453
Dipole moment mu (Debye): 3.8175
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1638.2695
Zero-point vibrational energy (Hartree): 0.123019
Internal energy at 0 K (Hartree): -471.146514
Internal energy at 298.15 K (Hartree): -471.137979
Enthalpy at 298.15 K (Hartree): -471.137035
Free energy at 298.15 K (Hartree): -471.180967
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1491.4470759661
Atomization energy at 298.15 K (kcal/mol): -1500.310640591
Atomization enthalpy at 298.15 K (kcal/mol): -1509.200560594
Atomization free energy at 298.15 K (kcal/mol): -1382.6878435951