Molecule SMILES: C1NC11CCC2CC1O2
Rotational constants A, B, C (GHz): 3.02275, 1.57388, 1.37083
Dipole moment mu (Debye): 0.9597
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1018.39
Zero-point vibrational energy (Hartree): 0.174119
Internal energy at 0 K (Hartree): -403.11197
Internal energy at 298.15 K (Hartree): -403.104717
Enthalpy at 298.15 K (Hartree): -403.103773
Free energy at 298.15 K (Hartree): -403.143487
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1903.311980607
Atomization energy at 298.15 K (kcal/mol): -1916.5361052731
Atomization enthalpy at 298.15 K (kcal/mol): -1927.798009296
Atomization free energy at 298.15 K (kcal/mol): -1766.840695778