Molecule SMILES: N=C1OCCCC2CC12
Rotational constants A, B, C (GHz): 2.30568, 1.76026, 1.19135
Dipole moment mu (Debye): 3.0488
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1091.3955
Zero-point vibrational energy (Hartree): 0.173857
Internal energy at 0 K (Hartree): -403.152962
Internal energy at 298.15 K (Hartree): -403.145116
Enthalpy at 298.15 K (Hartree): -403.144171
Free energy at 298.15 K (Hartree): -403.185402
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1929.034829535
Atomization energy at 298.15 K (kcal/mol): -1941.886841364
Atomization enthalpy at 298.15 K (kcal/mol): -1953.148117878
Atomization free energy at 298.15 K (kcal/mol): -1793.142735513