Molecule SMILES: CC(C)C1C2OC=NC12
Rotational constants A, B, C (GHz): 2.85785, 1.3337, 1.18768
Dipole moment mu (Debye): 1.421
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1147.4026
Zero-point vibrational energy (Hartree): 0.171362
Internal energy at 0 K (Hartree): -403.149067
Internal energy at 298.15 K (Hartree): -403.140511
Enthalpy at 298.15 K (Hartree): -403.139567
Free energy at 298.15 K (Hartree): -403.182798
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1926.5906819801
Atomization energy at 298.15 K (kcal/mol): -1938.9971624191
Atomization enthalpy at 298.15 K (kcal/mol): -1950.259066442
Atomization free energy at 298.15 K (kcal/mol): -1791.5087020771