Molecule SMILES: CC(=O)C1CCOC=N1
Rotational constants A, B, C (GHz): 3.41214, 1.18484, 0.92649
Dipole moment mu (Debye): 1.9435
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1242.4767
Zero-point vibrational energy (Hartree): 0.147648
Internal energy at 0 K (Hartree): -439.120769
Internal energy at 298.15 K (Hartree): -439.112129
Enthalpy at 298.15 K (Hartree): -439.111184
Free energy at 298.15 K (Hartree): -439.155027
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -1772.5001994491
Atomization energy at 298.15 K (kcal/mol): -1783.076236135
Atomization enthalpy at 298.15 K (kcal/mol): -1793.151520639
Atomization free energy at 298.15 K (kcal/mol): -1650.8638548891