Molecule SMILES: CC1N=C(C)OC2CC12
Rotational constants A, B, C (GHz): 2.46027, 1.63898, 1.11499
Dipole moment mu (Debye): 1.5356
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1149.7749
Zero-point vibrational energy (Hartree): 0.171199
Internal energy at 0 K (Hartree): -403.161954
Internal energy at 298.15 K (Hartree): -403.153352
Enthalpy at 298.15 K (Hartree): -403.152408
Free energy at 298.15 K (Hartree): -403.195105
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1934.677390463
Atomization energy at 298.15 K (kcal/mol): -1947.055005488
Atomization enthalpy at 298.15 K (kcal/mol): -1958.316909511
Atomization free energy at 298.15 K (kcal/mol): -1799.23145534