Molecule SMILES: CN1CC2(O)C1C2(C)O
Rotational constants A, B, C (GHz): 2.50273, 1.40961, 1.16245
Dipole moment mu (Debye): 1.8168
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1159.4485
Zero-point vibrational energy (Hartree): 0.1681
Internal energy at 0 K (Hartree): -440.223782
Internal energy at 298.15 K (Hartree): -440.214241
Enthalpy at 298.15 K (Hartree): -440.213297
Free energy at 298.15 K (Hartree): -440.25715
Heat capacity at 298.15 K (cal/mol K): 36.819
Atomization energy at 0 K (kcal/mol): -1836.7991641521
Atomization energy at 298.15 K (kcal/mol): -1848.586920717
Atomization enthalpy at 298.15 K (kcal/mol): -1859.84882474
Atomization free energy at 298.15 K (kcal/mol): -1701.23337481