Molecule SMILES: O=CC12C3CC1CN2C3
Rotational constants A, B, C (GHz): 2.79917, 1.54653, 1.50511
Dipole moment mu (Debye): 2.7753
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 978.9737
Zero-point vibrational energy (Hartree): 0.148643
Internal energy at 0 K (Hartree): -401.892163
Internal energy at 298.15 K (Hartree): -401.884797
Enthalpy at 298.15 K (Hartree): -401.883853
Free energy at 298.15 K (Hartree): -401.924416
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1765.723729758
Atomization energy at 298.15 K (kcal/mol): -1777.0998404191
Atomization enthalpy at 298.15 K (kcal/mol): -1787.175752432
Atomization free energy at 298.15 K (kcal/mol): -1643.085253325