Molecule SMILES: CC1(C)C2OC=NC12C
Rotational constants A, B, C (GHz): 2.33162, 1.76918, 1.36328
Dipole moment mu (Debye): 1.4473
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1048.4315
Zero-point vibrational energy (Hartree): 0.169938
Internal energy at 0 K (Hartree): -403.156171
Internal energy at 298.15 K (Hartree): -403.147157
Enthalpy at 298.15 K (Hartree): -403.146213
Free energy at 298.15 K (Hartree): -403.189216
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -1931.048505916
Atomization energy at 298.15 K (kcal/mol): -1943.167587233
Atomization enthalpy at 298.15 K (kcal/mol): -1954.429491256
Atomization free energy at 298.15 K (kcal/mol): -1795.536054839