Molecule SMILES: CC1C2N3C1CC23C
Rotational constants A, B, C (GHz): 4.77658, 1.71899, 1.50672
Dipole moment mu (Debye): 1.6289
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 917.0642
Zero-point vibrational energy (Hartree): 0.1661
Internal energy at 0 K (Hartree): -327.881376
Internal energy at 298.15 K (Hartree): -327.874007
Enthalpy at 298.15 K (Hartree): -327.873063
Free energy at 298.15 K (Hartree): -327.912384
Heat capacity at 298.15 K (cal/mol K): 29.107
Atomization energy at 0 K (kcal/mol): -1799.136073972
Atomization energy at 298.15 K (kcal/mol): -1811.39885485
Atomization enthalpy at 298.15 K (kcal/mol): -1822.068390377
Atomization free energy at 298.15 K (kcal/mol): -1671.728529139