Molecule SMILES: CCC12C3CC1CN23
Rotational constants A, B, C (GHz): 4.01839, 1.7458, 1.61886
Dipole moment mu (Debye): 1.7062
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 901.2177
Zero-point vibrational energy (Hartree): 0.166786
Internal energy at 0 K (Hartree): -327.867424
Internal energy at 298.15 K (Hartree): -327.860205
Enthalpy at 298.15 K (Hartree): -327.85926
Free energy at 298.15 K (Hartree): -327.898845
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1790.3810684041
Atomization energy at 298.15 K (kcal/mol): -1802.7379756321
Atomization enthalpy at 298.15 K (kcal/mol): -1813.40688365
Atomization free energy at 298.15 K (kcal/mol): -1663.2326847881