Molecule SMILES: CC1(CO1)C12CCC1N2
Rotational constants A, B, C (GHz): 2.99995, 1.29246, 1.25053
Dipole moment mu (Debye): 1.2126
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1130.31
Zero-point vibrational energy (Hartree): 0.170557
Internal energy at 0 K (Hartree): -403.0892
Internal energy at 298.15 K (Hartree): -403.080641
Enthalpy at 298.15 K (Hartree): -403.079697
Free energy at 298.15 K (Hartree): -403.122664
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1889.0236006771
Atomization energy at 298.15 K (kcal/mol): -1901.4281985891
Atomization enthalpy at 298.15 K (kcal/mol): -1912.690102612
Atomization free energy at 298.15 K (kcal/mol): -1753.774075871