Molecule SMILES: CC1CC2C3NC3C12C
Rotational constants A, B, C (GHz): 2.10342, 1.80941, 1.51705
Dipole moment mu (Debye): 1.6334
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1051.8038
Zero-point vibrational energy (Hartree): 0.194665
Internal energy at 0 K (Hartree): -367.151795
Internal energy at 298.15 K (Hartree): -367.143378
Enthalpy at 298.15 K (Hartree): -367.142434
Free energy at 298.15 K (Hartree): -367.183993
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -2064.635759381
Atomization energy at 298.15 K (kcal/mol): -2078.9071965681
Atomization enthalpy at 298.15 K (kcal/mol): -2091.355092601
Atomization free energy at 298.15 K (kcal/mol): -1915.4768700811