Molecule SMILES: CN1C2C1C1C3CC1C23
Rotational constants A, B, C (GHz): 5.00168, 1.27546, 1.24865
Dipole moment mu (Debye): 1.1381
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1086.5597
Zero-point vibrational energy (Hartree): 0.173291
Internal energy at 0 K (Hartree): -365.931376
Internal energy at 298.15 K (Hartree): -365.924567
Enthalpy at 298.15 K (Hartree): -365.923623
Free energy at 298.15 K (Hartree): -365.962116
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1926.663473024
Atomization energy at 298.15 K (kcal/mol): -1940.1668391951
Atomization enthalpy at 298.15 K (kcal/mol): -1951.428743218
Atomization free energy at 298.15 K (kcal/mol): -1789.960637374