Molecule SMILES: CC(O)C1=C(C)N=CO1
Rotational constants A, B, C (GHz): 2.50954, 1.50129, 0.97536
Dipole moment mu (Debye): 1.6429
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1197.0805
Zero-point vibrational energy (Hartree): 0.147162
Internal energy at 0 K (Hartree): -439.124402
Internal energy at 298.15 K (Hartree): -439.115379
Enthalpy at 298.15 K (Hartree): -439.114434
Free energy at 298.15 K (Hartree): -439.158718
Heat capacity at 298.15 K (cal/mol K): 33.015
Atomization energy at 0 K (kcal/mol): -1774.779939646
Atomization energy at 298.15 K (kcal/mol): -1785.1156403851
Atomization enthalpy at 298.15 K (kcal/mol): -1795.190924889
Atomization free energy at 298.15 K (kcal/mol): -1653.1799906081