Molecule SMILES: N=C1OC2CC=CC12
Rotational constants A, B, C (GHz): 4.2905, 2.01612, 1.61215
Dipole moment mu (Debye): 2.7492
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 797.7564
Zero-point vibrational energy (Hartree): 0.121188
Internal energy at 0 K (Hartree): -362.674518
Internal energy at 298.15 K (Hartree): -362.668369
Enthalpy at 298.15 K (Hartree): -362.667425
Free energy at 298.15 K (Hartree): -362.704784
Heat capacity at 298.15 K (cal/mol K): 24.134
Atomization energy at 0 K (kcal/mol): -1533.340204315
Atomization energy at 298.15 K (kcal/mol): -1542.813707688
Atomization enthalpy at 298.15 K (kcal/mol): -1551.111259195
Atomization free energy at 298.15 K (kcal/mol): -1431.952947676