Molecule SMILES: N#CC1CC11CN2CC12
Rotational constants A, B, C (GHz): 3.44286, 1.19781, 1.08879
Dipole moment mu (Debye): 3.6549
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1137.5142
Zero-point vibrational energy (Hartree): 0.136846
Internal energy at 0 K (Hartree): -380.81984
Internal energy at 298.15 K (Hartree): -380.812184
Enthalpy at 298.15 K (Hartree): -380.81124
Free energy at 298.15 K (Hartree): -380.852227
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1708.41207777
Atomization energy at 298.15 K (kcal/mol): -1718.7176580771
Atomization enthalpy at 298.15 K (kcal/mol): -1728.200574085
Atomization free energy at 298.15 K (kcal/mol): -1592.4910851821