Molecule SMILES: ON=C1C2CC1C1NC21
Rotational constants A, B, C (GHz): 3.10147, 1.49838, 1.33054
Dipole moment mu (Debye): 2.6176
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1001.3072
Zero-point vibrational energy (Hartree): 0.137673
Internal energy at 0 K (Hartree): -417.898693
Internal energy at 298.15 K (Hartree): -417.891648
Enthalpy at 298.15 K (Hartree): -417.890704
Free energy at 298.15 K (Hartree): -417.929987
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1621.217192184
Atomization energy at 298.15 K (kcal/mol): -1631.905552981
Atomization enthalpy at 298.15 K (kcal/mol): -1641.388468989
Atomization free energy at 298.15 K (kcal/mol): -1504.354308587