Molecule SMILES: C1OC1C1C2C3CN1C23
Rotational constants A, B, C (GHz): 3.90205, 1.39689, 1.31955
Dipole moment mu (Debye): 1.4964
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1009.9233
Zero-point vibrational energy (Hartree): 0.149075
Internal energy at 0 K (Hartree): -401.834832
Internal energy at 298.15 K (Hartree): -401.82786
Enthalpy at 298.15 K (Hartree): -401.826915
Free energy at 298.15 K (Hartree): -401.86647
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1729.7480112791
Atomization energy at 298.15 K (kcal/mol): -1741.3713604861
Atomization enthalpy at 298.15 K (kcal/mol): -1751.44664499
Atomization free energy at 298.15 K (kcal/mol): -1606.723616811