Molecule SMILES: N=C1CNCCOCO1
Rotational constants A, B, C (GHz): 2.33136, 1.60608, 1.11351
Dipole moment mu (Debye): 2.0224
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1116.3725
Zero-point vibrational energy (Hartree): 0.162164
Internal energy at 0 K (Hartree): -456.328034
Internal energy at 298.15 K (Hartree): -456.319846
Enthalpy at 298.15 K (Hartree): -456.318901
Free energy at 298.15 K (Hartree): -456.361106
Heat capacity at 298.15 K (cal/mol K): 31.263
Atomization energy at 0 K (kcal/mol): -1753.614061076
Atomization energy at 298.15 K (kcal/mol): -1765.361657065
Atomization enthalpy at 298.15 K (kcal/mol): -1776.029937574
Atomization free energy at 298.15 K (kcal/mol): -1624.239903037