Molecule SMILES: O=C1NC2CCC1C=C2
Rotational constants A, B, C (GHz): 2.64496, 1.71755, 1.69398
Dipole moment mu (Debye): 3.8906
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 922.1125
Zero-point vibrational energy (Hartree): 0.151756
Internal energy at 0 K (Hartree): -402.001532
Internal energy at 298.15 K (Hartree): -401.994564
Enthalpy at 298.15 K (Hartree): -401.99362
Free energy at 298.15 K (Hartree): -402.032731
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1834.353761579
Atomization energy at 298.15 K (kcal/mol): -1845.9796208221
Atomization enthalpy at 298.15 K (kcal/mol): -1856.055532835
Atomization free energy at 298.15 K (kcal/mol): -1711.05389066