Molecule SMILES: CC(=NC(C)(C)C)OC
Rotational constants A, B, C (GHz): 2.36497, 1.08971, 0.90633
Dipole moment mu (Debye): 0.7121
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1458.87
Zero-point vibrational energy (Hartree): 0.21325
Internal energy at 0 K (Hartree): -405.563878
Internal energy at 298.15 K (Hartree): -405.552253
Enthalpy at 298.15 K (Hartree): -405.551309
Free energy at 298.15 K (Hartree): -405.600422
Heat capacity at 298.15 K (cal/mol K): 42.412
Atomization energy at 0 K (kcal/mol): -2186.203077951
Atomization energy at 298.15 K (kcal/mol): -2200.237944245
Atomization enthalpy at 298.15 K (kcal/mol): -2213.871832288
Atomization free energy at 298.15 K (kcal/mol): -2026.144357321