Molecule SMILES: CCC1OC(=N)C2CC12
Rotational constants A, B, C (GHz): 2.77179, 1.3432, 1.00434
Dipole moment mu (Debye): 3.2977
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1234.203
Zero-point vibrational energy (Hartree): 0.172166
Internal energy at 0 K (Hartree): -403.167875
Internal energy at 298.15 K (Hartree): -403.159462
Enthalpy at 298.15 K (Hartree): -403.158518
Free energy at 298.15 K (Hartree): -403.201034
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1938.392871252
Atomization energy at 298.15 K (kcal/mol): -1950.889085478
Atomization enthalpy at 298.15 K (kcal/mol): -1962.150989501
Atomization free energy at 298.15 K (kcal/mol): -1802.951956201