Molecule SMILES: N#CCC12CN1C1CC21
Rotational constants A, B, C (GHz): 3.30021, 1.32702, 1.12113
Dipole moment mu (Debye): 4.2509
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1099.6297
Zero-point vibrational energy (Hartree): 0.13622
Internal energy at 0 K (Hartree): -380.794947
Internal energy at 298.15 K (Hartree): -380.787259
Enthalpy at 298.15 K (Hartree): -380.786315
Free energy at 298.15 K (Hartree): -380.827498
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1692.791496233
Atomization energy at 298.15 K (kcal/mol): -1703.076996252
Atomization enthalpy at 298.15 K (kcal/mol): -1712.55991226
Atomization free energy at 298.15 K (kcal/mol): -1576.973415121