Molecule SMILES: N#CC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.72454, 1.80297, 1.6819
Dipole moment mu (Debye): 4.3015
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 793.6883
Zero-point vibrational energy (Hartree): 0.121086
Internal energy at 0 K (Hartree): -325.488898
Internal energy at 298.15 K (Hartree): -325.482842
Enthalpy at 298.15 K (Hartree): -325.481898
Free energy at 298.15 K (Hartree): -325.519026
Heat capacity at 298.15 K (cal/mol K): 24.004
Atomization energy at 0 K (kcal/mol): -1553.537836498
Atomization energy at 298.15 K (kcal/mol): -1563.070325717
Atomization enthalpy at 298.15 K (kcal/mol): -1571.367877224
Atomization free energy at 298.15 K (kcal/mol): -1452.320007289