Molecule SMILES: COCC1NC1C
Rotational constants A, B, C (GHz): 6.40034, 1.30255, 1.18155
Dipole moment mu (Debye): 1.4088
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1051.1728
Zero-point vibrational energy (Hartree): 0.159133
Internal energy at 0 K (Hartree): -326.938562
Internal energy at 298.15 K (Hartree): -326.930243
Enthalpy at 298.15 K (Hartree): -326.929299
Free energy at 298.15 K (Hartree): -326.971516
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1602.193001831
Atomization energy at 298.15 K (kcal/mol): -1612.969841397
Atomization enthalpy at 298.15 K (kcal/mol): -1623.047008428
Atomization free energy at 298.15 K (kcal/mol): -1484.877684245