Molecule SMILES: CCC1OC(=N)C1N
Rotational constants A, B, C (GHz): 3.26769, 1.5461, 1.1811
Dipole moment mu (Debye): 1.6158
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1057.4417
Zero-point vibrational energy (Hartree): 0.154165
Internal energy at 0 K (Hartree): -381.120592
Internal energy at 298.15 K (Hartree): -381.111956
Enthalpy at 298.15 K (Hartree): -381.111012
Free energy at 298.15 K (Hartree): -381.153943
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1663.966242809
Atomization energy at 298.15 K (kcal/mol): -1674.544162022
Atomization enthalpy at 298.15 K (kcal/mol): -1684.620701544
Atomization free energy at 298.15 K (kcal/mol): -1544.150301858