Molecule SMILES: O=CC12C3C1N1C3CC21
Rotational constants A, B, C (GHz): 4.04337, 1.47988, 1.36799
Dipole moment mu (Debye): 2.3201
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 947.4547
Zero-point vibrational energy (Hartree): 0.125159
Internal energy at 0 K (Hartree): -400.665801
Internal energy at 298.15 K (Hartree): -400.65916
Enthalpy at 298.15 K (Hartree): -400.658216
Free energy at 298.15 K (Hartree): -400.697027
Heat capacity at 298.15 K (cal/mol K): 26.087
Atomization energy at 0 K (kcal/mol): -1624.022157414
Atomization energy at 298.15 K (kcal/mol): -1634.0761066121
Atomization enthalpy at 298.15 K (kcal/mol): -1642.966026615
Atomization free energy at 298.15 K (kcal/mol): -1514.11019101