Molecule SMILES: C1CN1C1C2C3CC1N23
Rotational constants A, B, C (GHz): 3.86028, 1.36101, 1.3071
Dipole moment mu (Debye): 1.8237
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1038.8578
Zero-point vibrational energy (Hartree): 0.161497
Internal energy at 0 K (Hartree): -381.971202
Internal energy at 298.15 K (Hartree): -381.964071
Enthalpy at 298.15 K (Hartree): -381.963127
Free energy at 298.15 K (Hartree): -382.002989
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1803.050475114
Atomization energy at 298.15 K (kcal/mol): -1815.4626031341
Atomization enthalpy at 298.15 K (kcal/mol): -1826.131511152
Atomization free energy at 298.15 K (kcal/mol): -1673.3820153541