Molecule SMILES: C1C2N=C3OCC=C3C12
Rotational constants A, B, C (GHz): 4.04639, 1.58633, 1.24826
Dipole moment mu (Debye): 3.6688
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 977.0089
Zero-point vibrational energy (Hartree): 0.127586
Internal energy at 0 K (Hartree): -400.754009
Internal energy at 298.15 K (Hartree): -400.747717
Enthalpy at 298.15 K (Hartree): -400.746772
Free energy at 298.15 K (Hartree): -400.784494
Heat capacity at 298.15 K (cal/mol K): 25.814
Atomization energy at 0 K (kcal/mol): -1679.373471286
Atomization energy at 298.15 K (kcal/mol): -1689.6464211251
Atomization enthalpy at 298.15 K (kcal/mol): -1698.535713619
Atomization free energy at 298.15 K (kcal/mol): -1568.996520713