Molecule SMILES: C1CC2(C1)CCOC=N2
Rotational constants A, B, C (GHz): 3.53302, 1.29801, 1.15497
Dipole moment mu (Debye): 1.935
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1128.1176
Zero-point vibrational energy (Hartree): 0.173461
Internal energy at 0 K (Hartree): -403.157078
Internal energy at 298.15 K (Hartree): -403.149371
Enthalpy at 298.15 K (Hartree): -403.148427
Free energy at 298.15 K (Hartree): -403.189282
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1931.6176565791
Atomization energy at 298.15 K (kcal/mol): -1944.5568921591
Atomization enthalpy at 298.15 K (kcal/mol): -1955.818796182
Atomization free energy at 298.15 K (kcal/mol): -1795.5774704331