Molecule SMILES: CN1C2C(=O)C1C2(C)C
Rotational constants A, B, C (GHz): 2.11268, 1.85073, 1.14029
Dipole moment mu (Debye): 3.6582
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1127.4737
Zero-point vibrational energy (Hartree): 0.167835
Internal energy at 0 K (Hartree): -403.072236
Internal energy at 298.15 K (Hartree): -403.062693
Enthalpy at 298.15 K (Hartree): -403.061749
Free energy at 298.15 K (Hartree): -403.106497
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -1878.378538001
Atomization energy at 298.15 K (kcal/mol): -1890.1656670571
Atomization enthalpy at 298.15 K (kcal/mol): -1901.42757108
Atomization free energy at 298.15 K (kcal/mol): -1743.629137868