Molecule SMILES: CC1C2(C)OC(=N)C12N
Rotational constants A, B, C (GHz): 1.89278, 1.55823, 1.49819
Dipole moment mu (Debye): 1.8458
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1091.3984
Zero-point vibrational energy (Hartree): 0.1582
Internal energy at 0 K (Hartree): -419.187862
Internal energy at 298.15 K (Hartree): -419.178467
Enthalpy at 298.15 K (Hartree): -419.177523
Free energy at 298.15 K (Hartree): -419.221432
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -1802.3307222911
Atomization energy at 298.15 K (kcal/mol): -1813.321542426
Atomization enthalpy at 298.15 K (kcal/mol): -1823.9904504441
Atomization free energy at 298.15 K (kcal/mol): -1673.525087406