Molecule SMILES: O=C1CN2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.78082, 1.57479, 1.29828
Dipole moment mu (Debye): 3.5015
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 954.9223
Zero-point vibrational energy (Hartree): 0.124977
Internal energy at 0 K (Hartree): -400.666083
Internal energy at 298.15 K (Hartree): -400.65939
Enthalpy at 298.15 K (Hartree): -400.658446
Free energy at 298.15 K (Hartree): -400.697063
Heat capacity at 298.15 K (cal/mol K): 27.128
Atomization energy at 0 K (kcal/mol): -1624.199114952
Atomization energy at 298.15 K (kcal/mol): -1634.220433682
Atomization enthalpy at 298.15 K (kcal/mol): -1643.110353685
Atomization free energy at 298.15 K (kcal/mol): -1514.132781334