Molecule SMILES: CC12CC3OC3(C)C1N2
Rotational constants A, B, C (GHz): 3.0946, 1.47248, 1.23198
Dipole moment mu (Debye): 1.386
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1094.101
Zero-point vibrational energy (Hartree): 0.171004
Internal energy at 0 K (Hartree): -403.131133
Internal energy at 298.15 K (Hartree): -403.122828
Enthalpy at 298.15 K (Hartree): -403.121884
Free energy at 298.15 K (Hartree): -403.163381
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1915.336935574
Atomization energy at 298.15 K (kcal/mol): -1927.9009207721
Atomization enthalpy at 298.15 K (kcal/mol): -1939.162824795
Atomization free energy at 298.15 K (kcal/mol): -1779.324359824