Molecule SMILES: CC1(C)C2NC11COC21
Rotational constants A, B, C (GHz): 2.57354, 1.81427, 1.46762
Dipole moment mu (Debye): 0.6522
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 989.834
Zero-point vibrational energy (Hartree): 0.169642
Internal energy at 0 K (Hartree): -402.979153
Internal energy at 298.15 K (Hartree): -402.971012
Enthalpy at 298.15 K (Hartree): -402.970068
Free energy at 298.15 K (Hartree): -403.011051
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1819.968117754
Atomization energy at 298.15 K (kcal/mol): -1832.635014428
Atomization enthalpy at 298.15 K (kcal/mol): -1843.896918451
Atomization free energy at 298.15 K (kcal/mol): -1683.735913854