Molecule SMILES: CCC12NC1CC1OC21
Rotational constants A, B, C (GHz): 3.07522, 1.3898, 1.17289
Dipole moment mu (Debye): 3.2419
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1132.6984
Zero-point vibrational energy (Hartree): 0.171717
Internal energy at 0 K (Hartree): -403.112179
Internal energy at 298.15 K (Hartree): -403.104135
Enthalpy at 298.15 K (Hartree): -403.103191
Free energy at 298.15 K (Hartree): -403.144624
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1903.4431299881
Atomization energy at 298.15 K (kcal/mol): -1916.170895035
Atomization enthalpy at 298.15 K (kcal/mol): -1927.432799058
Atomization free energy at 298.15 K (kcal/mol): -1767.5541735111