Molecule SMILES: O=CC1NC11CCC=C1
Rotational constants A, B, C (GHz): 3.58653, 1.04072, 0.96116
Dipole moment mu (Debye): 3.4912
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1267.2158
Zero-point vibrational energy (Hartree): 0.147919
Internal energy at 0 K (Hartree): -401.946062
Internal energy at 298.15 K (Hartree): -401.93787
Enthalpy at 298.15 K (Hartree): -401.936925
Free energy at 298.15 K (Hartree): -401.979553
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1799.545837349
Atomization energy at 298.15 K (kcal/mol): -1810.403625576
Atomization enthalpy at 298.15 K (kcal/mol): -1820.47891008
Atomization free energy at 298.15 K (kcal/mol): -1677.684217058