Molecule SMILES: COC=NCCC1CO1
Rotational constants A, B, C (GHz): 8.80213, 0.47306, 0.46992
Dipole moment mu (Debye): 3.6761
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 2322.8473
Zero-point vibrational energy (Hartree): 0.168422
Internal energy at 0 K (Hartree): -440.250633
Internal energy at 298.15 K (Hartree): -440.240282
Enthalpy at 298.15 K (Hartree): -440.239338
Free energy at 298.15 K (Hartree): -440.288185
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -1853.648408311
Atomization energy at 298.15 K (kcal/mol): -1864.927882586
Atomization enthalpy at 298.15 K (kcal/mol): -1876.189786609
Atomization free energy at 298.15 K (kcal/mol): -1720.708116625