Molecule SMILES: C1CC2(C1)CN2C=O
Rotational constants A, B, C (GHz): 5.23688, 1.29308, 1.21092
Dipole moment mu (Debye): 3.7417
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1027.3696
Zero-point vibrational energy (Hartree): 0.142064
Internal energy at 0 K (Hartree): -363.845469
Internal energy at 298.15 K (Hartree): -363.837863
Enthalpy at 298.15 K (Hartree): -363.836919
Free energy at 298.15 K (Hartree): -363.877736
Heat capacity at 298.15 K (cal/mol K): 27.946
Atomization energy at 0 K (kcal/mol): -1640.27087546
Atomization energy at 298.15 K (kcal/mol): -1650.6072037081
Atomization enthalpy at 298.15 K (kcal/mol): -1660.090747225
Atomization free energy at 298.15 K (kcal/mol): -1526.768302558