Molecule SMILES: N#CC12CC1CC1CC21
Rotational constants A, B, C (GHz): 3.11012, 1.41612, 1.23151
Dipole moment mu (Debye): 4.4321
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1060.8684
Zero-point vibrational energy (Hartree): 0.150093
Internal energy at 0 K (Hartree): -364.811956
Internal energy at 298.15 K (Hartree): -364.804676
Enthalpy at 298.15 K (Hartree): -364.803732
Free energy at 298.15 K (Hartree): -364.843484
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1852.068968158
Atomization energy at 298.15 K (kcal/mol): -1863.499672102
Atomization enthalpy at 298.15 K (kcal/mol): -1873.575584115
Atomization free energy at 298.15 K (kcal/mol): -1729.231571372