Molecule SMILES: CN=C1OC2COC12
Rotational constants A, B, C (GHz): 5.36188, 1.51117, 1.35463
Dipole moment mu (Debye): 2.4807
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 926.3052
Zero-point vibrational energy (Hartree): 0.11877
Internal energy at 0 K (Hartree): -399.755953
Internal energy at 298.15 K (Hartree): -399.748763
Enthalpy at 298.15 K (Hartree): -399.747819
Free energy at 298.15 K (Hartree): -399.787862
Heat capacity at 298.15 K (cal/mol K): 25.682
Atomization energy at 0 K (kcal/mol): -1447.765546967
Atomization energy at 298.15 K (kcal/mol): -1456.585185962
Atomization enthalpy at 298.15 K (kcal/mol): -1464.882737469
Atomization free energy at 298.15 K (kcal/mol): -1347.153263943