Molecule SMILES: N#CC12CN1C1CC2C1
Rotational constants A, B, C (GHz): 3.3802, 1.56687, 1.35022
Dipole moment mu (Debye): 4.8408
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 969.7943
Zero-point vibrational energy (Hartree): 0.138817
Internal energy at 0 K (Hartree): -380.826345
Internal energy at 298.15 K (Hartree): -380.819679
Enthalpy at 298.15 K (Hartree): -380.818735
Free energy at 298.15 K (Hartree): -380.857253
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1712.494023815
Atomization energy at 298.15 K (kcal/mol): -1723.420838032
Atomization enthalpy at 298.15 K (kcal/mol): -1732.90375404
Atomization free energy at 298.15 K (kcal/mol): -1595.644945416