Molecule SMILES: CC12CN1C1(CC1O)C2
Rotational constants A, B, C (GHz): 3.55903, 1.24416, 1.07882
Dipole moment mu (Debye): 2.4512
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1181.9599
Zero-point vibrational energy (Hartree): 0.169746
Internal energy at 0 K (Hartree): -403.085769
Internal energy at 298.15 K (Hartree): -403.077033
Enthalpy at 298.15 K (Hartree): -403.076089
Free energy at 298.15 K (Hartree): -403.118659
Heat capacity at 298.15 K (cal/mol K): 34.273
Atomization energy at 0 K (kcal/mol): -1886.8706172981
Atomization energy at 298.15 K (kcal/mol): -1899.164146117
Atomization enthalpy at 298.15 K (kcal/mol): -1910.42605014
Atomization free energy at 298.15 K (kcal/mol): -1751.260902326