Molecule SMILES: CCC12C3CC=C1CN23
Rotational constants A, B, C (GHz): 3.12331, 1.4647, 1.28845
Dipole moment mu (Debye): 0.7242
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1083.9123
Zero-point vibrational energy (Hartree): 0.171059
Internal energy at 0 K (Hartree): -365.898731
Internal energy at 298.15 K (Hartree): -365.890725
Enthalpy at 298.15 K (Hartree): -365.889781
Free energy at 298.15 K (Hartree): -365.931074
Heat capacity at 298.15 K (cal/mol K): 31.718
Atomization energy at 0 K (kcal/mol): -1906.1784417191
Atomization energy at 298.15 K (kcal/mol): -1918.9306796171
Atomization enthalpy at 298.15 K (kcal/mol): -1930.19258364
Atomization free energy at 298.15 K (kcal/mol): -1770.4815029961