Molecule SMILES: C1OC1C12CC1N1CC21
Rotational constants A, B, C (GHz): 4.40345, 1.17597, 1.10427
Dipole moment mu (Debye): 2.2551
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1131.3273
Zero-point vibrational energy (Hartree): 0.147757
Internal energy at 0 K (Hartree): -401.828371
Internal energy at 298.15 K (Hartree): -401.820937
Enthalpy at 298.15 K (Hartree): -401.819993
Free energy at 298.15 K (Hartree): -401.860482
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1725.6936756301
Atomization energy at 298.15 K (kcal/mol): -1737.027115679
Atomization enthalpy at 298.15 K (kcal/mol): -1747.103027692
Atomization free energy at 298.15 K (kcal/mol): -1602.966092919