Molecule SMILES: CC1=C(COC1=O)N
Rotational constants A, B, C (GHz): 3.11297, 2.11044, 1.27884
Dipole moment mu (Debye): 6.4572
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 908.1798
Zero-point vibrational energy (Hartree): 0.119189
Internal energy at 0 K (Hartree): -399.863199
Internal energy at 298.15 K (Hartree): -399.855317
Enthalpy at 298.15 K (Hartree): -399.854373
Free energy at 298.15 K (Hartree): -399.895534
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1515.063377181
Atomization energy at 298.15 K (kcal/mol): -1523.4487799481
Atomization enthalpy at 298.15 K (kcal/mol): -1531.746331455
Atomization free energy at 298.15 K (kcal/mol): -1414.718412991