Molecule SMILES: N1C2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 5.43539, 2.12005, 2.01974
Dipole moment mu (Debye): 3.0347
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 693.571
Zero-point vibrational energy (Hartree): 0.121456
Internal energy at 0 K (Hartree): -362.556557
Internal energy at 298.15 K (Hartree): -362.55139
Enthalpy at 298.15 K (Hartree): -362.550446
Free energy at 298.15 K (Hartree): -362.58549
Heat capacity at 298.15 K (cal/mol K): 22.21
Atomization energy at 0 K (kcal/mol): -1459.318615166
Atomization energy at 298.15 K (kcal/mol): -1469.4083323771
Atomization enthalpy at 298.15 K (kcal/mol): -1477.705883884
Atomization free energy at 298.15 K (kcal/mol): -1357.09488903