Molecule SMILES: CC1(OCCO1)C(=N)N
Rotational constants A, B, C (GHz): 2.58077, 1.50357, 1.2875
Dipole moment mu (Debye): 3.4678
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1075.2443
Zero-point vibrational energy (Hartree): 0.159354
Internal energy at 0 K (Hartree): -456.35485
Internal energy at 298.15 K (Hartree): -456.345894
Enthalpy at 298.15 K (Hartree): -456.34495
Free energy at 298.15 K (Hartree): -456.388753
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1770.4413424201
Atomization energy at 298.15 K (kcal/mol): -1781.7070114971
Atomization enthalpy at 298.15 K (kcal/mol): -1792.375919515
Atomization free energy at 298.15 K (kcal/mol): -1641.58864436