Molecule SMILES: O=C1CC23CCCC12N3
Rotational constants A, B, C (GHz): 3.07398, 1.57995, 1.34655
Dipole moment mu (Debye): 2.5376
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 997.7558
Zero-point vibrational energy (Hartree): 0.150036
Internal energy at 0 K (Hartree): -401.933124
Internal energy at 298.15 K (Hartree): -401.925977
Enthalpy at 298.15 K (Hartree): -401.925033
Free energy at 298.15 K (Hartree): -401.964575
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1791.4271259071
Atomization energy at 298.15 K (kcal/mol): -1802.940661039
Atomization enthalpy at 298.15 K (kcal/mol): -1813.016573052
Atomization free energy at 298.15 K (kcal/mol): -1668.2853872561