Molecule SMILES: N=C1OC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.31751, 2.11122, 1.81629
Dipole moment mu (Debye): 4.7043
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 751.0075
Zero-point vibrational energy (Hartree): 0.121213
Internal energy at 0 K (Hartree): -399.796637
Internal energy at 298.15 K (Hartree): -399.79068
Enthalpy at 298.15 K (Hartree): -399.789736
Free energy at 298.15 K (Hartree): -399.826708
Heat capacity at 298.15 K (cal/mol K): 23.934
Atomization energy at 0 K (kcal/mol): -1473.295123123
Atomization energy at 298.15 K (kcal/mol): -1482.888480715
Atomization enthalpy at 298.15 K (kcal/mol): -1491.186032222
Atomization free energy at 298.15 K (kcal/mol): -1371.529478557