Molecule SMILES: C1CC1C1OCC2NC12
Rotational constants A, B, C (GHz): 3.72964, 1.18063, 1.00438
Dipole moment mu (Debye): 2.6498
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1231.1175
Zero-point vibrational energy (Hartree): 0.172812
Internal energy at 0 K (Hartree): -403.109012
Internal energy at 298.15 K (Hartree): -403.101153
Enthalpy at 298.15 K (Hartree): -403.100208
Free energy at 298.15 K (Hartree): -403.141773
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1901.4558089851
Atomization energy at 298.15 K (kcal/mol): -1914.299663197
Atomization enthalpy at 298.15 K (kcal/mol): -1925.560939711
Atomization free energy at 298.15 K (kcal/mol): -1765.765145352