Molecule SMILES: C1CN1C1C2C3OC1C23
Rotational constants A, B, C (GHz): 3.95142, 1.41003, 1.32092
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1008.8805
Zero-point vibrational energy (Hartree): 0.148591
Internal energy at 0 K (Hartree): -401.835078
Internal energy at 298.15 K (Hartree): -401.828073
Enthalpy at 298.15 K (Hartree): -401.827129
Free energy at 298.15 K (Hartree): -401.866843
Heat capacity at 298.15 K (cal/mol K): 28.101
Atomization energy at 0 K (kcal/mol): -1729.902378493
Atomization energy at 298.15 K (kcal/mol): -1741.5050199031
Atomization enthalpy at 298.15 K (kcal/mol): -1751.580931916
Atomization free energy at 298.15 K (kcal/mol): -1606.9576776681