Molecule SMILES: CC1N=C2OC3(C)C1C23
Rotational constants A, B, C (GHz): 3.17834, 1.51448, 1.32975
Dipole moment mu (Debye): 3.7629
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1032.9793
Zero-point vibrational energy (Hartree): 0.145175
Internal energy at 0 K (Hartree): -401.823919
Internal energy at 298.15 K (Hartree): -401.815862
Enthalpy at 298.15 K (Hartree): -401.814918
Free energy at 298.15 K (Hartree): -401.856003
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1722.900005562
Atomization energy at 298.15 K (kcal/mol): -1733.842507504
Atomization enthalpy at 298.15 K (kcal/mol): -1743.918419517
Atomization free energy at 298.15 K (kcal/mol): -1600.155480108