Molecule SMILES: CN1C2C3C1C2C3(C)O
Rotational constants A, B, C (GHz): 4.07656, 1.21774, 1.12323
Dipole moment mu (Debye): 1.4828
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1164.4049
Zero-point vibrational energy (Hartree): 0.169212
Internal energy at 0 K (Hartree): -403.047478
Internal energy at 298.15 K (Hartree): -403.039048
Enthalpy at 298.15 K (Hartree): -403.038104
Free energy at 298.15 K (Hartree): -403.079737
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1862.8426701791
Atomization energy at 298.15 K (kcal/mol): -1875.328216752
Atomization enthalpy at 298.15 K (kcal/mol): -1886.590120775
Atomization free energy at 298.15 K (kcal/mol): -1726.8369970281