Molecule SMILES: O=C1CC2CC2N=CO1
Rotational constants A, B, C (GHz): 2.70295, 1.79248, 1.32132
Dipole moment mu (Debye): 2.6577
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 957.7154
Zero-point vibrational energy (Hartree): 0.125878
Internal energy at 0 K (Hartree): -437.905832
Internal energy at 298.15 K (Hartree): -437.898612
Enthalpy at 298.15 K (Hartree): -437.897668
Free energy at 298.15 K (Hartree): -437.93763
Heat capacity at 298.15 K (cal/mol K): 27.87
Atomization energy at 0 K (kcal/mol): -1637.96791743
Atomization energy at 298.15 K (kcal/mol): -1647.6579114081
Atomization enthalpy at 298.15 K (kcal/mol): -1656.547831411
Atomization free energy at 298.15 K (kcal/mol): -1528.1588625021