Molecule SMILES: CC1C=C2CNC2C1=O
Rotational constants A, B, C (GHz): 3.05252, 1.46351, 1.08823
Dipole moment mu (Debye): 3.0777
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1123.6526
Zero-point vibrational energy (Hartree): 0.148041
Internal energy at 0 K (Hartree): -401.927045
Internal energy at 298.15 K (Hartree): -401.91898
Enthalpy at 298.15 K (Hartree): -401.918036
Free energy at 298.15 K (Hartree): -401.959753
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1787.6124986961
Atomization energy at 298.15 K (kcal/mol): -1798.549980566
Atomization enthalpy at 298.15 K (kcal/mol): -1808.625892579
Atomization free energy at 298.15 K (kcal/mol): -1665.259538858