Molecule SMILES: O=CC1=CN2CC2CC1
Rotational constants A, B, C (GHz): 3.74486, 1.18523, 0.98866
Dipole moment mu (Debye): 3.2558
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1191.0824
Zero-point vibrational energy (Hartree): 0.149189
Internal energy at 0 K (Hartree): -401.950397
Internal energy at 298.15 K (Hartree): -401.942683
Enthalpy at 298.15 K (Hartree): -401.941739
Free energy at 298.15 K (Hartree): -401.982712
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1802.266088864
Atomization energy at 298.15 K (kcal/mol): -1813.423826393
Atomization enthalpy at 298.15 K (kcal/mol): -1823.499738406
Atomization free energy at 298.15 K (kcal/mol): -1679.6665179891