Molecule SMILES: CC1=C2CNC2C(=O)C1
Rotational constants A, B, C (GHz): 2.12323, 1.84431, 1.07145
Dipole moment mu (Debye): 3.3631
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1128.11
Zero-point vibrational energy (Hartree): 0.147736
Internal energy at 0 K (Hartree): -401.932628
Internal energy at 298.15 K (Hartree): -401.924454
Enthalpy at 298.15 K (Hartree): -401.92351
Free energy at 298.15 K (Hartree): -401.965477
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1791.1158814431
Atomization energy at 298.15 K (kcal/mol): -1801.9849648321
Atomization enthalpy at 298.15 K (kcal/mol): -1812.060876845
Atomization free energy at 298.15 K (kcal/mol): -1668.8514003741