Molecule SMILES: N#CC12C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.43411, 1.63813, 1.44093
Dipole moment mu (Debye): 4.4078
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 921.6829
Zero-point vibrational energy (Hartree): 0.126615
Internal energy at 0 K (Hartree): -363.556332
Internal energy at 298.15 K (Hartree): -363.55001
Enthalpy at 298.15 K (Hartree): -363.549065
Free energy at 298.15 K (Hartree): -363.586943
Heat capacity at 298.15 K (cal/mol K): 26.072
Atomization energy at 0 K (kcal/mol): -1692.005227456
Atomization energy at 298.15 K (kcal/mol): -1702.259979534
Atomization enthalpy at 298.15 K (kcal/mol): -1711.149272028
Atomization free energy at 298.15 K (kcal/mol): -1581.963366689