Molecule SMILES: OC12CCC=C1C1NC21
Rotational constants A, B, C (GHz): 3.16378, 1.68083, 1.34579
Dipole moment mu (Debye): 2.9688
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 980.1698
Zero-point vibrational energy (Hartree): 0.149472
Internal energy at 0 K (Hartree): -401.888004
Internal energy at 298.15 K (Hartree): -401.880925
Enthalpy at 298.15 K (Hartree): -401.879981
Free energy at 298.15 K (Hartree): -401.919033
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1763.1139198271
Atomization energy at 298.15 K (kcal/mol): -1774.6701255711
Atomization enthalpy at 298.15 K (kcal/mol): -1784.746037584
Atomization free energy at 298.15 K (kcal/mol): -1639.7073723781