Molecule SMILES: O=CC1=CN2C3CC1C23
Rotational constants A, B, C (GHz): 4.01504, 1.38038, 1.19381
Dipole moment mu (Debye): 2.5137
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1019.6824
Zero-point vibrational energy (Hartree): 0.125588
Internal energy at 0 K (Hartree): -400.713241
Internal energy at 298.15 K (Hartree): -400.706501
Enthalpy at 298.15 K (Hartree): -400.705557
Free energy at 298.15 K (Hartree): -400.744513
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -1653.791184374
Atomization energy at 298.15 K (kcal/mol): -1663.783010181
Atomization enthalpy at 298.15 K (kcal/mol): -1672.672930184
Atomization free energy at 298.15 K (kcal/mol): -1543.908083384