Molecule SMILES: OCC1NC11C2CC1C2
Rotational constants A, B, C (GHz): 4.22147, 1.01739, 0.95023
Dipole moment mu (Debye): 2.4059
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1295.2642
Zero-point vibrational energy (Hartree): 0.172274
Internal energy at 0 K (Hartree): -403.059173
Internal energy at 298.15 K (Hartree): -403.051116
Enthalpy at 298.15 K (Hartree): -403.050172
Free energy at 298.15 K (Hartree): -403.092049
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1870.181387934
Atomization energy at 298.15 K (kcal/mol): -1882.900995364
Atomization enthalpy at 298.15 K (kcal/mol): -1894.162899387
Atomization free energy at 298.15 K (kcal/mol): -1734.562887836