Molecule SMILES: OC12CCC3C1N3CC2
Rotational constants A, B, C (GHz): 2.43097, 1.93388, 1.56976
Dipole moment mu (Debye): 2.438
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 951.4857
Zero-point vibrational energy (Hartree): 0.173855
Internal energy at 0 K (Hartree): -403.140228
Internal energy at 298.15 K (Hartree): -403.132921
Enthalpy at 298.15 K (Hartree): -403.131977
Free energy at 298.15 K (Hartree): -403.171575
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1921.044129929
Atomization energy at 298.15 K (kcal/mol): -1934.234369109
Atomization enthalpy at 298.15 K (kcal/mol): -1945.496273132
Atomization free energy at 298.15 K (kcal/mol): -1784.4661685701