Molecule SMILES: Cc1[nH]nc(n1)CO
Rotational constants A, B, C (GHz): 4.78358, 1.42795, 1.13386
Dipole moment mu (Debye): 4.5843
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1021.72
Zero-point vibrational energy (Hartree): 0.120116
Internal energy at 0 K (Hartree): -396.01197
Internal energy at 298.15 K (Hartree): -396.003997
Enthalpy at 298.15 K (Hartree): -396.003053
Free energy at 298.15 K (Hartree): -396.045952
Heat capacity at 298.15 K (cal/mol K): 27.493
Atomization energy at 0 K (kcal/mol): -1447.543408781
Atomization energy at 298.15 K (kcal/mol): -1455.8710807201
Atomization enthalpy at 298.15 K (kcal/mol): -1464.168632227
Atomization free energy at 298.15 K (kcal/mol): -1347.871761748