Molecule SMILES: CC(C)C1OC(=N)C1N
Rotational constants A, B, C (GHz): 2.61728, 1.23531, 0.92898
Dipole moment mu (Debye): 1.5024
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1320.0148
Zero-point vibrational energy (Hartree): 0.182201
Internal energy at 0 K (Hartree): -420.410293
Internal energy at 298.15 K (Hartree): -420.400347
Enthalpy at 298.15 K (Hartree): -420.399403
Free energy at 298.15 K (Hartree): -420.445091
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -1941.5655567561
Atomization energy at 298.15 K (kcal/mol): -1953.98772492
Atomization enthalpy at 298.15 K (kcal/mol): -1965.8426249481
Atomization free energy at 298.15 K (kcal/mol): -1800.159541151