Molecule SMILES: C1C2NC22CC1OCC2
Rotational constants A, B, C (GHz): 2.55506, 2.02624, 1.58137
Dipole moment mu (Debye): 0.8416
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 925.7549
Zero-point vibrational energy (Hartree): 0.175008
Internal energy at 0 K (Hartree): -403.109306
Internal energy at 298.15 K (Hartree): -403.102569
Enthalpy at 298.15 K (Hartree): -403.101625
Free energy at 298.15 K (Hartree): -403.13989
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1901.640296631
Atomization energy at 298.15 K (kcal/mol): -1915.1882159411
Atomization enthalpy at 298.15 K (kcal/mol): -1926.450119964
Atomization free energy at 298.15 K (kcal/mol): -1764.583545905