Molecule SMILES: O=CC1C2CC3NC3C12
Rotational constants A, B, C (GHz): 2.86509, 1.51576, 1.32494
Dipole moment mu (Debye): 4.6021
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1017.2221
Zero-point vibrational energy (Hartree): 0.149573
Internal energy at 0 K (Hartree): -401.920004
Internal energy at 298.15 K (Hartree): -401.91275
Enthalpy at 298.15 K (Hartree): -401.911806
Free energy at 298.15 K (Hartree): -401.952035
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1783.1942078271
Atomization energy at 298.15 K (kcal/mol): -1794.6405994961
Atomization enthalpy at 298.15 K (kcal/mol): -1804.716511509
Atomization free energy at 298.15 K (kcal/mol): -1660.4164243961