Molecule SMILES: CN=C(C1OCCO1)N
Rotational constants A, B, C (GHz): 3.07961, 1.21025, 1.01847
Dipole moment mu (Debye): 2.9089
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1233.7663
Zero-point vibrational energy (Hartree): 0.159467
Internal energy at 0 K (Hartree): -456.339822
Internal energy at 298.15 K (Hartree): -456.330544
Enthalpy at 298.15 K (Hartree): -456.3296
Free energy at 298.15 K (Hartree): -456.374973
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1761.011137168
Atomization energy at 298.15 K (kcal/mol): -1772.074748347
Atomization enthalpy at 298.15 K (kcal/mol): -1782.743656365
Atomization free energy at 298.15 K (kcal/mol): -1632.94157034