Molecule SMILES: C1COC(OC1)C(=N)N
Rotational constants A, B, C (GHz): 3.34991, 1.15617, 1.03901
Dipole moment mu (Debye): 3.0262
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1220.5808
Zero-point vibrational energy (Hartree): 0.161193
Internal energy at 0 K (Hartree): -456.351963
Internal energy at 298.15 K (Hartree): -456.343517
Enthalpy at 298.15 K (Hartree): -456.342573
Free energy at 298.15 K (Hartree): -456.385312
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1768.629723937
Atomization energy at 298.15 K (kcal/mol): -1780.215422604
Atomization enthalpy at 298.15 K (kcal/mol): -1790.884330622
Atomization free energy at 298.15 K (kcal/mol): -1639.429385891