Molecule SMILES: CCC1OC(=NC)C1O
Rotational constants A, B, C (GHz): 2.41329, 1.16309, 0.8854
Dipole moment mu (Debye): 0.9467
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1391.8769
Zero-point vibrational energy (Hartree): 0.168716
Internal energy at 0 K (Hartree): -440.282602
Internal energy at 298.15 K (Hartree): -440.272218
Enthalpy at 298.15 K (Hartree): -440.271274
Free energy at 298.15 K (Hartree): -440.318721
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -1873.709243532
Atomization energy at 298.15 K (kcal/mol): -1884.96801001
Atomization enthalpy at 298.15 K (kcal/mol): -1896.229914033
Atomization free energy at 298.15 K (kcal/mol): -1739.869731449