Molecule SMILES: O=C1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 4.91648, 1.5607, 1.34446
Dipole moment mu (Debye): 4.2727
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 899.5279
Zero-point vibrational energy (Hartree): 0.120303
Internal energy at 0 K (Hartree): -399.814812
Internal energy at 298.15 K (Hartree): -399.808075
Enthalpy at 298.15 K (Hartree): -399.80713
Free energy at 298.15 K (Hartree): -399.846026
Heat capacity at 298.15 K (cal/mol K): 25.399
Atomization energy at 0 K (kcal/mol): -1484.7000991981
Atomization energy at 298.15 K (kcal/mol): -1493.80399977
Atomization enthalpy at 298.15 K (kcal/mol): -1502.100923768
Atomization free energy at 298.15 K (kcal/mol): -1383.651697419