Molecule SMILES: Cc1cnn(c1O)C=O
Rotational constants A, B, C (GHz): 3.47887, 1.28076, 0.94161
Dipole moment mu (Debye): 6.0779
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1178.8243
Zero-point vibrational energy (Hartree): 0.112059
Internal energy at 0 K (Hartree): -453.980875
Internal energy at 298.15 K (Hartree): -453.972214
Enthalpy at 298.15 K (Hartree): -453.97127
Free energy at 298.15 K (Hartree): -454.015067
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1536.4539039731
Atomization energy at 298.15 K (kcal/mol): -1544.3504772291
Atomization enthalpy at 298.15 K (kcal/mol): -1552.6474012271
Atomization free energy at 298.15 K (kcal/mol): -1434.524479558