Molecule SMILES: N#CC12CCNC1CO2
Rotational constants A, B, C (GHz): 2.77517, 1.52951, 1.29824
Dipole moment mu (Debye): 4.0362
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1017.3305
Zero-point vibrational energy (Hartree): 0.138577
Internal energy at 0 K (Hartree): -418.003166
Internal energy at 298.15 K (Hartree): -417.995705
Enthalpy at 298.15 K (Hartree): -417.994761
Free energy at 298.15 K (Hartree): -418.035125
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1686.774939941
Atomization energy at 298.15 K (kcal/mol): -1697.202256994
Atomization enthalpy at 298.15 K (kcal/mol): -1706.685173002
Atomization free energy at 298.15 K (kcal/mol): -1570.329349829