Molecule SMILES: CC1=C(C=O)C2CN2C1
Rotational constants A, B, C (GHz): 2.2124, 1.66814, 1.03075
Dipole moment mu (Debye): 3.7157
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1158.0619
Zero-point vibrational energy (Hartree): 0.147462
Internal energy at 0 K (Hartree): -401.94843
Internal energy at 298.15 K (Hartree): -401.940158
Enthalpy at 298.15 K (Hartree): -401.939214
Free energy at 298.15 K (Hartree): -401.98133
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1801.031778661
Atomization energy at 298.15 K (kcal/mol): -1811.839366168
Atomization enthalpy at 298.15 K (kcal/mol): -1821.915278181
Atomization free energy at 298.15 K (kcal/mol): -1678.799300551