Molecule SMILES: O=C1CNC2CC2C=C1
Rotational constants A, B, C (GHz): 2.943, 1.49735, 1.13808
Dipole moment mu (Debye): 3.8817
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1079.8675
Zero-point vibrational energy (Hartree): 0.150317
Internal energy at 0 K (Hartree): -401.948791
Internal energy at 298.15 K (Hartree): -401.941279
Enthalpy at 298.15 K (Hartree): -401.940335
Free energy at 298.15 K (Hartree): -401.980935
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1801.2583094101
Atomization energy at 298.15 K (kcal/mol): -1812.542803757
Atomization enthalpy at 298.15 K (kcal/mol): -1822.61871577
Atomization free energy at 298.15 K (kcal/mol): -1678.551434496