Molecule SMILES: N#CCC12C3CC1CN23
Rotational constants A, B, C (GHz): 3.73086, 1.23539, 1.14731
Dipole moment mu (Debye): 4.2059
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1098.6527
Zero-point vibrational energy (Hartree): 0.137502
Internal energy at 0 K (Hartree): -380.818251
Internal energy at 298.15 K (Hartree): -380.810811
Enthalpy at 298.15 K (Hartree): -380.809867
Free energy at 298.15 K (Hartree): -380.850758
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1707.414965969
Atomization energy at 298.15 K (kcal/mol): -1717.8560882201
Atomization enthalpy at 298.15 K (kcal/mol): -1727.339004228
Atomization free energy at 298.15 K (kcal/mol): -1591.569274461