Molecule SMILES: CCC1OC(=N)C1CC
Rotational constants A, B, C (GHz): 2.47416, 1.12742, 0.84529
Dipole moment mu (Debye): 2.6615
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1455.8469
Zero-point vibrational energy (Hartree): 0.193421
Internal energy at 0 K (Hartree): -404.36575
Internal energy at 298.15 K (Hartree): -404.355727
Enthalpy at 298.15 K (Hartree): -404.354783
Free energy at 298.15 K (Hartree): -404.401124
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -2062.218594713
Atomization energy at 298.15 K (kcal/mol): -2075.481624937
Atomization enthalpy at 298.15 K (kcal/mol): -2087.92952097
Atomization free energy at 298.15 K (kcal/mol): -1914.796650325