Molecule SMILES: O=C1C2CCCCC1N2
Rotational constants A, B, C (GHz): 2.22191, 1.72007, 1.48474
Dipole moment mu (Debye): 1.7884
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1019.6496
Zero-point vibrational energy (Hartree): 0.173963
Internal energy at 0 K (Hartree): -403.158889
Internal energy at 298.15 K (Hartree): -403.151258
Enthalpy at 298.15 K (Hartree): -403.150314
Free energy at 298.15 K (Hartree): -403.190761
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1932.7540753781
Atomization energy at 298.15 K (kcal/mol): -1945.741001642
Atomization enthalpy at 298.15 K (kcal/mol): -1957.002905665
Atomization free energy at 298.15 K (kcal/mol): -1796.505556244