Molecule SMILES: N=C1COC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.83112, 1.70923, 1.3282
Dipole moment mu (Debye): 3.3579
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 988.7329
Zero-point vibrational energy (Hartree): 0.14982
Internal energy at 0 K (Hartree): -439.068429
Internal energy at 298.15 K (Hartree): -439.061229
Enthalpy at 298.15 K (Hartree): -439.060284
Free energy at 298.15 K (Hartree): -439.100044
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1739.656378389
Atomization energy at 298.15 K (kcal/mol): -1751.136028035
Atomization enthalpy at 298.15 K (kcal/mol): -1761.211312539
Atomization free energy at 298.15 K (kcal/mol): -1616.361527542