Molecule SMILES: C1NC11C2CC1OCC2
Rotational constants A, B, C (GHz): 2.8278, 1.56176, 1.54535
Dipole moment mu (Debye): 1.3518
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 994.3846
Zero-point vibrational energy (Hartree): 0.174115
Internal energy at 0 K (Hartree): -403.103895
Internal energy at 298.15 K (Hartree): -403.096613
Enthalpy at 298.15 K (Hartree): -403.095669
Free energy at 298.15 K (Hartree): -403.135271
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1898.2448454321
Atomization energy at 298.15 K (kcal/mol): -1911.4507723371
Atomization enthalpy at 298.15 K (kcal/mol): -1922.71267636
Atomization free energy at 298.15 K (kcal/mol): -1761.685081834