Molecule SMILES: CC1NC11CCOC1C
Rotational constants A, B, C (GHz): 2.46447, 1.37872, 1.08348
Dipole moment mu (Debye): 0.8908
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1229.0261
Zero-point vibrational energy (Hartree): 0.194569
Internal energy at 0 K (Hartree): -404.338073
Internal energy at 298.15 K (Hartree): -404.328881
Enthalpy at 298.15 K (Hartree): -404.327937
Free energy at 298.15 K (Hartree): -404.372322
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -2044.85102812
Atomization energy at 298.15 K (kcal/mol): -2058.6355183231
Atomization enthalpy at 298.15 K (kcal/mol): -2071.083414356
Atomization free energy at 298.15 K (kcal/mol): -1896.723136107