Molecule SMILES: O=C1NCC2CC1C=C2
Rotational constants A, B, C (GHz): 2.7707, 1.80492, 1.46355
Dipole moment mu (Debye): 3.7874
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 943.2201
Zero-point vibrational energy (Hartree): 0.152093
Internal energy at 0 K (Hartree): -402.00001
Internal energy at 298.15 K (Hartree): -401.99314
Enthalpy at 298.15 K (Hartree): -401.992195
Free energy at 298.15 K (Hartree): -402.031094
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1833.398692881
Atomization energy at 298.15 K (kcal/mol): -1845.086048006
Atomization enthalpy at 298.15 K (kcal/mol): -1855.16133251
Atomization free energy at 298.15 K (kcal/mol): -1710.026658427