Molecule SMILES: CN=C1NC2(C)CC2O1
Rotational constants A, B, C (GHz): 4.16896, 1.12637, 0.9994
Dipole moment mu (Debye): 3.2192
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1254.0376
Zero-point vibrational energy (Hartree): 0.159016
Internal energy at 0 K (Hartree): -419.209948
Internal energy at 298.15 K (Hartree): -419.20108
Enthalpy at 298.15 K (Hartree): -419.200135
Free energy at 298.15 K (Hartree): -419.243471
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1816.189886065
Atomization energy at 298.15 K (kcal/mol): -1827.511403443
Atomization enthalpy at 298.15 K (kcal/mol): -1838.179683952
Atomization free energy at 298.15 K (kcal/mol): -1687.354758257