Molecule SMILES: N#CC1NC1C1CC1
Rotational constants A, B, C (GHz): 3.74954, 1.39769, 1.13593
Dipole moment mu (Debye): 4.7096
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1049.0618
Zero-point vibrational energy (Hartree): 0.13129
Internal energy at 0 K (Hartree): -342.75383
Internal energy at 298.15 K (Hartree): -342.746245
Enthalpy at 298.15 K (Hartree): -342.745301
Free energy at 298.15 K (Hartree): -342.786361
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1570.838259628
Atomization energy at 298.15 K (kcal/mol): -1580.299212821
Atomization enthalpy at 298.15 K (kcal/mol): -1589.189760333
Atomization free energy at 298.15 K (kcal/mol): -1464.134746741