Molecule SMILES: CC1C2C3NC3CCN12
Rotational constants A, B, C (GHz): 2.31742, 1.74989, 1.50362
Dipole moment mu (Debye): 1.8328
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1020.0223
Zero-point vibrational energy (Hartree): 0.185716
Internal energy at 0 K (Hartree): -383.218376
Internal energy at 298.15 K (Hartree): -383.210495
Enthalpy at 298.15 K (Hartree): -383.209551
Free energy at 298.15 K (Hartree): -383.250372
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1957.811764766
Atomization energy at 298.15 K (kcal/mol): -1971.530366524
Atomization enthalpy at 298.15 K (kcal/mol): -1983.385266552
Atomization free energy at 298.15 K (kcal/mol): -1814.9034926151