Molecule SMILES: CCC1(COC=N)CO1
Rotational constants A, B, C (GHz): 2.70502, 0.99675, 0.90925
Dipole moment mu (Debye): 3.6849
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1401.2076
Zero-point vibrational energy (Hartree): 0.169058
Internal energy at 0 K (Hartree): -440.262203
Internal energy at 298.15 K (Hartree): -440.252305
Enthalpy at 298.15 K (Hartree): -440.251361
Free energy at 298.15 K (Hartree): -440.298057
Heat capacity at 298.15 K (cal/mol K): 35.228
Atomization energy at 0 K (kcal/mol): -1860.9086874411
Atomization energy at 298.15 K (kcal/mol): -1872.472423293
Atomization enthalpy at 298.15 K (kcal/mol): -1883.734327316
Atomization free energy at 298.15 K (kcal/mol): -1726.902885473