Molecule SMILES: CC1CC2=C(O1)N=CN2
Rotational constants A, B, C (GHz): 4.44137, 1.29697, 1.05188
Dipole moment mu (Debye): 4.6141
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1122.6659
Zero-point vibrational energy (Hartree): 0.138749
Internal energy at 0 K (Hartree): -418.039308
Internal energy at 298.15 K (Hartree): -418.031816
Enthalpy at 298.15 K (Hartree): -418.030872
Free energy at 298.15 K (Hartree): -418.071539
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1709.4543702191
Atomization energy at 298.15 K (kcal/mol): -1719.8622344931
Atomization enthalpy at 298.15 K (kcal/mol): -1729.345150501
Atomization free energy at 298.15 K (kcal/mol): -1593.179462555