Molecule SMILES: Cc1cnn(n1)C=O
Rotational constants A, B, C (GHz): 7.00144, 1.36789, 1.15251
Dipole moment mu (Debye): 3.9865
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 975.6684
Zero-point vibrational energy (Hartree): 0.096256
Internal energy at 0 K (Hartree): -394.807036
Internal energy at 298.15 K (Hartree): -394.80002
Enthalpy at 298.15 K (Hartree): -394.799076
Free energy at 298.15 K (Hartree): -394.83869
Heat capacity at 298.15 K (cal/mol K): 24.409
Atomization energy at 0 K (kcal/mol): -1319.288099289
Atomization energy at 298.15 K (kcal/mol): -1326.439191853
Atomization enthalpy at 298.15 K (kcal/mol): -1333.55075135
Atomization free energy at 298.15 K (kcal/mol): -1231.526573076