Molecule SMILES: O=C1NC2CC1CCC2
Rotational constants A, B, C (GHz): 2.46717, 1.7414, 1.54572
Dipole moment mu (Debye): 3.7323
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 979.4683
Zero-point vibrational energy (Hartree): 0.175904
Internal energy at 0 K (Hartree): -403.21757
Internal energy at 298.15 K (Hartree): -403.210446
Enthalpy at 298.15 K (Hartree): -403.209502
Free energy at 298.15 K (Hartree): -403.248768
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1969.576931007
Atomization energy at 298.15 K (kcal/mol): -1982.8820043341
Atomization enthalpy at 298.15 K (kcal/mol): -1994.143908357
Atomization free energy at 298.15 K (kcal/mol): -1832.905470807