Molecule SMILES: CC1NC11CCC2OC12
Rotational constants A, B, C (GHz): 3.32884, 1.24655, 1.15301
Dipole moment mu (Debye): 0.9494
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1161.1545
Zero-point vibrational energy (Hartree): 0.172028
Internal energy at 0 K (Hartree): -403.12259
Internal energy at 298.15 K (Hartree): -403.114476
Enthalpy at 298.15 K (Hartree): -403.113532
Free energy at 298.15 K (Hartree): -403.155134
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1909.976126187
Atomization energy at 298.15 K (kcal/mol): -1922.6599656041
Atomization enthalpy at 298.15 K (kcal/mol): -1933.921869627
Atomization free energy at 298.15 K (kcal/mol): -1774.149293101