Molecule SMILES: N#CC12CNC1C1CC21
Rotational constants A, B, C (GHz): 2.88531, 1.60883, 1.29352
Dipole moment mu (Debye): 3.2355
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 999.4426
Zero-point vibrational energy (Hartree): 0.137989
Internal energy at 0 K (Hartree): -380.815323
Internal energy at 298.15 K (Hartree): -380.808142
Enthalpy at 298.15 K (Hartree): -380.807198
Free energy at 298.15 K (Hartree): -380.846766
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1705.577619617
Atomization energy at 298.15 K (kcal/mol): -1716.181266699
Atomization enthalpy at 298.15 K (kcal/mol): -1725.664182707
Atomization free energy at 298.15 K (kcal/mol): -1589.064258533