Molecule SMILES: N#CC12CC3C(CC13)N2
Rotational constants A, B, C (GHz): 3.43268, 1.50914, 1.3945
Dipole moment mu (Debye): 4.3758
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 965.5655
Zero-point vibrational energy (Hartree): 0.139354
Internal energy at 0 K (Hartree): -380.837459
Internal energy at 298.15 K (Hartree): -380.830903
Enthalpy at 298.15 K (Hartree): -380.829959
Free energy at 298.15 K (Hartree): -380.868265
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1719.4681588411
Atomization energy at 298.15 K (kcal/mol): -1730.463999048
Atomization enthalpy at 298.15 K (kcal/mol): -1739.946915056
Atomization free energy at 298.15 K (kcal/mol): -1602.555074524