Molecule SMILES: CCOC1CNC1C#N
Rotational constants A, B, C (GHz): 2.27671, 1.18374, 0.85041
Dipole moment mu (Debye): 5.4941
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1390.7362
Zero-point vibrational energy (Hartree): 0.158638
Internal energy at 0 K (Hartree): -419.183067
Internal energy at 298.15 K (Hartree): -419.173559
Enthalpy at 298.15 K (Hartree): -419.172614
Free energy at 298.15 K (Hartree): -419.218442
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1799.321816636
Atomization energy at 298.15 K (kcal/mol): -1810.2417282541
Atomization enthalpy at 298.15 K (kcal/mol): -1820.910008763
Atomization free energy at 298.15 K (kcal/mol): -1671.6488354961