Molecule SMILES: C1CC1C1NC11COC1
Rotational constants A, B, C (GHz): 4.08533, 1.02716, 0.93606
Dipole moment mu (Debye): 1.9427
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1305.4554
Zero-point vibrational energy (Hartree): 0.171403
Internal energy at 0 K (Hartree): -403.080082
Internal energy at 298.15 K (Hartree): -403.071644
Enthalpy at 298.15 K (Hartree): -403.0707
Free energy at 298.15 K (Hartree): -403.113796
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1883.301973615
Atomization energy at 298.15 K (kcal/mol): -1895.7825001161
Atomization enthalpy at 298.15 K (kcal/mol): -1907.044404139
Atomization free energy at 298.15 K (kcal/mol): -1748.209326059