Molecule SMILES: CC1(COC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.76922, 1.27099, 1.16102
Dipole moment mu (Debye): 3.3381
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1134.2032
Zero-point vibrational energy (Hartree): 0.147774
Internal energy at 0 K (Hartree): -439.078373
Internal energy at 298.15 K (Hartree): -439.069755
Enthalpy at 298.15 K (Hartree): -439.068811
Free energy at 298.15 K (Hartree): -439.112349
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1745.8963278851
Atomization energy at 298.15 K (kcal/mol): -1756.486169769
Atomization enthalpy at 298.15 K (kcal/mol): -1766.562081782
Atomization free energy at 298.15 K (kcal/mol): -1624.083025787