Molecule SMILES: CCCNc1cnoc1
Rotational constants A, B, C (GHz): 6.2401, 0.67227, 0.61483
Dipole moment mu (Debye): 4.3322
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1793.7423
Zero-point vibrational energy (Hartree): 0.159727
Internal energy at 0 K (Hartree): -419.193236
Internal energy at 298.15 K (Hartree): -419.184218
Enthalpy at 298.15 K (Hartree): -419.183273
Free energy at 298.15 K (Hartree): -419.22802
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1805.7029556571
Atomization energy at 298.15 K (kcal/mol): -1816.930346685
Atomization enthalpy at 298.15 K (kcal/mol): -1827.598627194
Atomization free energy at 298.15 K (kcal/mol): -1677.6591166981