Molecule SMILES: N1C2C1C1OC21
Rotational constants A, B, C (GHz): 7.96507, 4.25305, 4.06914
Dipole moment mu (Debye): 3.3094
Isotropic polarizability alpha (Bohr^3): 44.98
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 392.5089
Zero-point vibrational energy (Hartree): 0.085037
Internal energy at 0 K (Hartree): -285.174014
Internal energy at 298.15 K (Hartree): -285.169639
Enthalpy at 298.15 K (Hartree): -285.168695
Free energy at 298.15 K (Hartree): -285.20136
Heat capacity at 298.15 K (cal/mol K): 17.268
Atomization energy at 0 K (kcal/mol): -1027.308161589
Atomization energy at 298.15 K (kcal/mol): -1034.339399934
Atomization enthalpy at 298.15 K (kcal/mol): -1040.266222439
Atomization free energy at 298.15 K (kcal/mol): -955.713777252