Molecule SMILES: CCC1C2NC2CC1O
Rotational constants A, B, C (GHz): 2.77546, 1.34771, 1.15152
Dipole moment mu (Debye): 3.1462
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1183.6259
Zero-point vibrational energy (Hartree): 0.196339
Internal energy at 0 K (Hartree): -404.344572
Internal energy at 298.15 K (Hartree): -404.33603
Enthalpy at 298.15 K (Hartree): -404.335086
Free energy at 298.15 K (Hartree): -404.377516
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -2048.9292091111
Atomization energy at 298.15 K (kcal/mol): -2063.1215801641
Atomization enthalpy at 298.15 K (kcal/mol): -2075.569476197
Atomization free energy at 298.15 K (kcal/mol): -1899.9824178531