Molecule SMILES: O=C1NC2CC2CC=C1
Rotational constants A, B, C (GHz): 2.7162, 1.59134, 1.15494
Dipole moment mu (Debye): 4.0792
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1074.1382
Zero-point vibrational energy (Hartree): 0.150471
Internal energy at 0 K (Hartree): -401.970347
Internal energy at 298.15 K (Hartree): -401.962692
Enthalpy at 298.15 K (Hartree): -401.961748
Free energy at 298.15 K (Hartree): -402.002758
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1814.784893414
Atomization energy at 298.15 K (kcal/mol): -1825.9796539741
Atomization enthalpy at 298.15 K (kcal/mol): -1836.055565987
Atomization free energy at 298.15 K (kcal/mol): -1692.245563403