Molecule SMILES: N#CCNCC1CN1
Rotational constants A, B, C (GHz): 8.11858, 0.75149, 0.71747
Dipole moment mu (Debye): 4.7161
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1514.2796
Zero-point vibrational energy (Hartree): 0.142982
Internal energy at 0 K (Hartree): -360.008238
Internal energy at 298.15 K (Hartree): -359.99979
Enthalpy at 298.15 K (Hartree): -359.998846
Free energy at 298.15 K (Hartree): -360.042259
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1581.534778042
Atomization energy at 298.15 K (kcal/mol): -1591.342116203
Atomization enthalpy at 298.15 K (kcal/mol): -1600.82565972
Atomization free energy at 298.15 K (kcal/mol): -1468.77266576