Molecule SMILES: CN1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 3.40568, 2.0121, 1.34727
Dipole moment mu (Debye): 4.1438
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 887.8831
Zero-point vibrational energy (Hartree): 0.118615
Internal energy at 0 K (Hartree): -399.830336
Internal energy at 298.15 K (Hartree): -399.822426
Enthalpy at 298.15 K (Hartree): -399.821482
Free energy at 298.15 K (Hartree): -399.862721
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1494.441548914
Atomization energy at 298.15 K (kcal/mol): -1502.809381429
Atomization enthalpy at 298.15 K (kcal/mol): -1511.106932936
Atomization free energy at 298.15 K (kcal/mol): -1394.127960174