Molecule SMILES: CC(O)C1=C(C)C=NO1
Rotational constants A, B, C (GHz): 2.47207, 1.3243, 1.05118
Dipole moment mu (Debye): 2.4963
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1209.4058
Zero-point vibrational energy (Hartree): 0.146406
Internal energy at 0 K (Hartree): -439.087668
Internal energy at 298.15 K (Hartree): -439.078359
Enthalpy at 298.15 K (Hartree): -439.077415
Free energy at 298.15 K (Hartree): -439.122488
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1751.7290240401
Atomization energy at 298.15 K (kcal/mol): -1761.885257205
Atomization enthalpy at 298.15 K (kcal/mol): -1771.961169218
Atomization free energy at 298.15 K (kcal/mol): -1630.4453395381