Molecule SMILES: CN=C1NC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.60268, 1.02322, 0.92607
Dipole moment mu (Debye): 3.221
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1320.5379
Zero-point vibrational energy (Hartree): 0.159751
Internal energy at 0 K (Hartree): -419.206393
Internal energy at 298.15 K (Hartree): -419.197615
Enthalpy at 298.15 K (Hartree): -419.196671
Free energy at 298.15 K (Hartree): -419.240333
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1813.95909157
Atomization energy at 298.15 K (kcal/mol): -1825.337084758
Atomization enthalpy at 298.15 K (kcal/mol): -1836.005992776
Atomization free energy at 298.15 K (kcal/mol): -1685.385635015