Molecule SMILES: Cc1cn[nH]c1C=O
Rotational constants A, B, C (GHz): 3.31625, 1.94257, 1.23439
Dipole moment mu (Debye): 2.4714
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 920.5708
Zero-point vibrational energy (Hartree): 0.108412
Internal energy at 0 K (Hartree): -378.763208
Internal energy at 298.15 K (Hartree): -378.755833
Enthalpy at 298.15 K (Hartree): -378.754889
Free energy at 298.15 K (Hartree): -378.795709
Heat capacity at 298.15 K (cal/mol K): 25.775
Atomization energy at 0 K (kcal/mol): -1440.389806181
Atomization energy at 298.15 K (kcal/mol): -1448.204803267
Atomization enthalpy at 298.15 K (kcal/mol): -1455.909358769
Atomization free energy at 298.15 K (kcal/mol): -1346.782406124