Molecule SMILES: CCC1C2NC2C1(C)O
Rotational constants A, B, C (GHz): 2.30182, 1.33403, 1.12801
Dipole moment mu (Debye): 0.5408
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1236.1223
Zero-point vibrational energy (Hartree): 0.192721
Internal energy at 0 K (Hartree): -404.307789
Internal energy at 298.15 K (Hartree): -404.298102
Enthalpy at 298.15 K (Hartree): -404.297158
Free energy at 298.15 K (Hartree): -404.341841
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -2025.8475455641
Atomization energy at 298.15 K (kcal/mol): -2039.321418812
Atomization enthalpy at 298.15 K (kcal/mol): -2051.769314845
Atomization free energy at 298.15 K (kcal/mol): -1877.596034278