Molecule SMILES: N#CC12C3CC1NC23
Rotational constants A, B, C (GHz): 4.58469, 1.7627, 1.65546
Dipole moment mu (Debye): 4.8839
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 798.736
Zero-point vibrational energy (Hartree): 0.10993
Internal energy at 0 K (Hartree): -341.530468
Internal energy at 298.15 K (Hartree): -341.524506
Enthalpy at 298.15 K (Hartree): -341.523562
Free energy at 298.15 K (Hartree): -341.560548
Heat capacity at 298.15 K (cal/mol K): 23.358
Atomization energy at 0 K (kcal/mol): -1431.019214284
Atomization energy at 298.15 K (kcal/mol): -1439.721509096
Atomization enthalpy at 298.15 K (kcal/mol): -1447.426064598
Atomization free energy at 298.15 K (kcal/mol): -1336.14863861