Molecule SMILES: N#CC12C3CC=C1CN23
Rotational constants A, B, C (GHz): 3.23093, 1.55955, 1.383
Dipole moment mu (Debye): 4.8442
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 951.4066
Zero-point vibrational energy (Hartree): 0.113529
Internal energy at 0 K (Hartree): -379.557956
Internal energy at 298.15 K (Hartree): -379.55114
Enthalpy at 298.15 K (Hartree): -379.550196
Free energy at 298.15 K (Hartree): -379.589057
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1544.420130728
Atomization energy at 298.15 K (kcal/mol): -1553.475713107
Atomization enthalpy at 298.15 K (kcal/mol): -1561.772637105
Atomization free energy at 298.15 K (kcal/mol): -1441.0631233381