Molecule SMILES: N#CC1CC=CCN1
Rotational constants A, B, C (GHz): 4.6814, 1.49673, 1.18613
Dipole moment mu (Debye): 4.4327
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 976.5657
Zero-point vibrational energy (Hartree): 0.13316
Internal energy at 0 K (Hartree): -342.798543
Internal energy at 298.15 K (Hartree): -342.791427
Enthalpy at 298.15 K (Hartree): -342.790483
Free energy at 298.15 K (Hartree): -342.829926
Heat capacity at 298.15 K (cal/mol K): 26.864
Atomization energy at 0 K (kcal/mol): -1598.896069545
Atomization energy at 298.15 K (kcal/mol): -1608.651324459
Atomization enthalpy at 298.15 K (kcal/mol): -1617.541871971
Atomization free energy at 298.15 K (kcal/mol): -1491.472176326