Molecule SMILES: CC1(C)C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.08918, 1.83488, 1.42415
Dipole moment mu (Debye): 1.9763
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1036.7132
Zero-point vibrational energy (Hartree): 0.16954
Internal energy at 0 K (Hartree): -403.081982
Internal energy at 298.15 K (Hartree): -403.073339
Enthalpy at 298.15 K (Hartree): -403.072395
Free energy at 298.15 K (Hartree): -403.114543
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -1884.494240715
Atomization energy at 298.15 K (kcal/mol): -1896.846127871
Atomization enthalpy at 298.15 K (kcal/mol): -1908.108031894
Atomization free energy at 298.15 K (kcal/mol): -1748.6780752821