Molecule SMILES: OC12CC3C(CC1)N3C2
Rotational constants A, B, C (GHz): 2.75211, 1.81964, 1.53861
Dipole moment mu (Debye): 1.8927
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 947.3807
Zero-point vibrational energy (Hartree): 0.174467
Internal energy at 0 K (Hartree): -403.149489
Internal energy at 298.15 K (Hartree): -403.142294
Enthalpy at 298.15 K (Hartree): -403.141349
Free energy at 298.15 K (Hartree): -403.180564
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1926.8554907781
Atomization energy at 298.15 K (kcal/mol): -1940.116010966
Atomization enthalpy at 298.15 K (kcal/mol): -1951.37728748
Atomization free energy at 298.15 K (kcal/mol): -1790.1068469711